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summaries/2026_june_08/water_set/thrombin/dg_plot.png create mode 100644 summaries/2026_june_08/water_set/thrombin/dg_results.csv create mode 100644 summaries/2026_june_08/water_set/urokinase/README.md create mode 100644 summaries/2026_june_08/water_set/urokinase/ddg_results.csv create mode 100644 summaries/2026_june_08/water_set/urokinase/dg_comparison_plot.png create mode 100644 summaries/2026_june_08/water_set/urokinase/dg_plot.png create mode 100644 summaries/2026_june_08/water_set/urokinase/dg_results.csv diff --git a/summaries/2026_june_08/README.md b/summaries/2026_june_08/README.md new file mode 100644 index 0000000..521fe24 --- /dev/null +++ b/summaries/2026_june_08/README.md @@ -0,0 +1,80 @@ +# Summary 2026 June 08 +- Number of Datasets: 61 +- Number of Ligands: 961 +- Number of Edges: 1624 +- Total Wallclock Time: 207.50 Hours +- Average Time Per Edge: 0.13 Hours +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) + + +## Description +Evalutes changing the REST region to only include rings that are connected to dummy atoms (https://github.com/tmd-industries/tmd/pull/133) + + +![Retrospective dG performance](dg_plot.png) + +## Dataset Metrics +| set | dataset | N | Kendall 𝜏 | MUE | RMSE | R² | Spearman ρ | +| :--- | :--- | :--- | :--- | :--- | :--- | :--- | :--- | +| jacs_set | Thrombin | 11 | 0.60 | 0.62 | 0.72 | 0.85 | 0.78 | +| jacs_set | Bace | 36 | 0.31 | 1.21 | 1.51 | 0.20 | 0.44 | +| jacs_set | Mcl1 | 42 | 0.48 | 1.45 | 1.90 | 0.44 | 0.66 | +| jacs_set | Jnk1 | 21 | 0.57 | 1.29 | 1.47 | 0.51 | 0.71 | +| jacs_set | Ptp1B | 23 | 0.53 | 1.29 | 2.14 | 0.32 | 0.65 | +| jacs_set | Tyk2 | 16 | 0.67 | 0.40 | 0.50 | 0.84 | 0.84 | +| jacs_set | Cdk2 | 16 | 0.58 | 0.66 | 0.76 | 0.67 | 0.79 | +| jacs_set | P38 | 34 | 0.48 | 1.05 | 1.36 | 0.49 | 0.65 | +| miscellaneous_set | Hiv1 Protease | 13 | -0.09 | 1.36 | 1.64 | 0.09 | -0.12 | +| miscellaneous_set | Faah | 24 | 0.40 | 1.58 | 1.80 | 0.57 | 0.51 | +| miscellaneous_set | Btk | 6 | 0.60 | 1.80 | 2.19 | 0.71 | 0.71 | +| miscellaneous_set | Cdk8 | 10 | 0.11 | 1.55 | 1.82 | 0.01 | 0.14 | +| miscellaneous_set | Malt1 | 16 | 0.47 | 1.58 | 1.78 | 0.52 | 0.59 | +| miscellaneous_set | Galectin | 26 | 0.50 | 0.90 | 1.24 | 0.60 | 0.70 | +| janssen_bace | Keranen P2 | 12 | 0.08 | 0.61 | 0.71 | 0.08 | 0.11 | +| janssen_bace | Bace Ciordia Prospective | 9 | 0.78 | 1.28 | 1.76 | 0.48 | 0.88 | +| janssen_bace | Bace P3 Arg368 In | 21 | 0.22 | 1.62 | 1.84 | 0.16 | 0.32 | +| janssen_bace | Ciordia Retro | 32 | 0.59 | 1.01 | 1.31 | 0.62 | 0.79 | +| water_set | Chk1 | 13 | -0.43 | 2.29 | 2.97 | 0.03 | -0.45 | +| water_set | Thrombin | 21 | 0.35 | 0.93 | 1.14 | 0.29 | 0.50 | +| water_set | Scyt Dehyd | 7 | 0.52 | 2.10 | 2.63 | 0.64 | 0.71 | +| water_set | Urokinase | 4 | 0.67 | 0.69 | 0.73 | 0.59 | 0.80 | +| water_set | Hsp90 Woodhead | 4 | 0.33 | 1.30 | 1.41 | 0.51 | 0.60 | +| water_set | Hsp90 Kung | 11 | 0.60 | 2.04 | 2.61 | 0.53 | 0.78 | +| water_set | Taf12 | 8 | 0.29 | 0.63 | 0.78 | 0.14 | 0.29 | +| water_set | Brd4 | 8 | 0.14 | 1.35 | 1.69 | 0.02 | -0.02 | +| gpcrs | A2A | 25 | 0.55 | 1.72 | 2.34 | 0.57 | 0.72 | +| gpcrs | P2Y1 Ortho Sub | 12 | 0.75 | 1.19 | 1.46 | 0.92 | 0.88 | +| gpcrs | P2Y1 Meta Sub | 20 | 0.38 | 1.05 | 1.47 | 0.40 | 0.54 | +| merck | Shp2 | 26 | 0.16 | 1.66 | 2.09 | 0.11 | 0.23 | +| merck | Cdk8 | 32 | 0.68 | 1.89 | 2.16 | 0.73 | 0.86 | +| merck | Pfkfb3 | 40 | 0.43 | 0.93 | 1.19 | 0.38 | 0.62 | +| merck | Cmet Charge 1 | 12 | 0.58 | 1.31 | 1.74 | 0.38 | 0.67 | +| merck | Cmet Charge 0 | 12 | 0.66 | 1.15 | 1.46 | 0.82 | 0.78 | +| merck | Hif2A Jmc2023 | 38 | 0.59 | 1.63 | 1.84 | 0.58 | 0.78 | +| merck | Tnks2 Charge 0 | 21 | 0.55 | 0.57 | 0.80 | 0.60 | 0.73 | +| merck | Tnks2 Charge 1 | 6 | 0.47 | 0.60 | 0.68 | 0.45 | 0.66 | +| merck | Syk Charge 0 | 40 | 0.03 | 1.19 | 1.45 | 0.03 | 0.01 | +| merck | Syk Charge -1 | 6 | 0.07 | 0.85 | 1.18 | 0.71 | 0.09 | +| merck | Hif2A | 41 | 0.17 | 1.63 | 1.94 | 0.11 | 0.26 | +| merck | Eg5 Charge 0 | 9 | 0.54 | 0.88 | 1.09 | 0.72 | 0.74 | +| merck | Eg5 Charge 1 | 19 | 0.33 | 0.87 | 1.02 | 0.22 | 0.44 | +| mcs_docking_set | Renin | 29 | 0.38 | 1.41 | 1.86 | 0.26 | 0.51 | +| mcs_docking_set | Hne Charge -1 | 2 | 1.00 | 0.17 | 0.17 | 1.00 | 1.00 | +| mcs_docking_set | Hne Charge 0 | 14 | 0.76 | 0.69 | 0.84 | 0.82 | 0.88 | +| schrodinger_macrocycles | Mht1 | 3 | 1.00 | 1.06 | 1.18 | 0.87 | 1.00 | +| schrodinger_macrocycles | 2Ep9 | 4 | 0.67 | 0.92 | 1.11 | 0.06 | 0.80 | +| schrodinger_macrocycles | 3Rkz | 7 | 0.62 | 1.31 | 1.40 | 0.60 | 0.71 | +| schrodinger_macrocycles | Hsp90 | 10 | 0.56 | 0.83 | 1.01 | 0.70 | 0.73 | +| scaffold_hopping_set | Bace1 | 3 | 1.00 | 1.77 | 1.92 | 0.71 | 1.00 | +| bayer_macrocycles | Ftase | 5 | 0.40 | 0.94 | 0.98 | 0.22 | 0.50 | +| bayer_macrocycles | Brd4 | 3 | 1.00 | 0.55 | 0.66 | 0.89 | 1.00 | +| fragments | Hsp90 Single Ring | 7 | 0.49 | 0.77 | 0.94 | 0.39 | 0.63 | +| fragments | Mup1 | 6 | 1.00 | 0.82 | 0.96 | 0.97 | 1.00 | +| fragments | Hsp90 2Rings | 6 | 0.73 | 1.33 | 1.47 | 0.43 | 0.83 | +| fragments | Mcl1 | 12 | 0.18 | 0.76 | 0.93 | 0.21 | 0.24 | +| fragments | Jak2 Set1 | 10 | 0.64 | 0.54 | 0.72 | 0.76 | 0.77 | +| fragments | P38 | 6 | 0.60 | 1.10 | 1.37 | 0.83 | 0.77 | +| fragments | T4 Lysozyme | 12 | 0.55 | 0.79 | 0.96 | 0.62 | 0.72 | +| fragments | Jak2 Set2 | 8 | 0.57 | 1.96 | 2.38 | 0.51 | 0.76 | +| fragments | Liga | 11 | 0.78 | 1.64 | 2.09 | 0.94 | 0.90 | + diff --git a/summaries/2026_june_08/bayer_macrocycles/brd4/README.md b/summaries/2026_june_08/bayer_macrocycles/brd4/README.md new file mode 100644 index 0000000..68cd070 --- /dev/null +++ b/summaries/2026_june_08/bayer_macrocycles/brd4/README.md @@ -0,0 +1,40 @@ +# Brd4 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.55 +- RMSE: 0.66 +- R²: 0.89 +- Kendall 𝜏: 1.00 +- Spearman ρ: 1.00 + +## System Details +- Ligands: 3 +- Host Atoms: 2055 +- Map Details: + - Edges: 3 + - Min Dummy Atoms: 8 + - Max Dummy Atoms: 47 + - Mean Dummy Atoms: 29.3 + - Median Dummy Atoms: 33.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.50 Hours +- Average Time Per Edge: 0.17 Hours +- Total Nanoseconds Simulated: 605.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/bayer_macrocycles/brd4/ddg_results.csv 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b/summaries/2026_june_08/bayer_macrocycles/brd4/dg_results.csv @@ -0,0 +1,4 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +25e,CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F,-10.513262585537356,0.04987293980098266,-11.3 +11,COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1,-8.158791522700904,0.05642581685891488,-8.2 +61a,CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2,-12.82794589176174,0.04558815925845357,-12.0 diff --git a/summaries/2026_june_08/bayer_macrocycles/ftase/README.md b/summaries/2026_june_08/bayer_macrocycles/ftase/README.md new file mode 100644 index 0000000..5140932 --- /dev/null +++ b/summaries/2026_june_08/bayer_macrocycles/ftase/README.md @@ -0,0 +1,40 @@ +# Ftase Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.94 +- RMSE: 0.98 +- R²: 0.22 +- Kendall 𝜏: 0.40 +- Spearman ρ: 0.50 + +## System Details +- Ligands: 5 +- Host Atoms: 13188 +- Map Details: + - Edges: 8 + - Min Dummy Atoms: 5 + - Max Dummy Atoms: 58 + - Mean Dummy Atoms: 36.6 + - Median Dummy Atoms: 39.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 1 +- Batch Mode: True +- Total Wallclock Time: 3.54 Hours +- Average Time Per Edge: 0.44 Hours +- Total Nanoseconds Simulated: 1513.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/bayer_macrocycles/ftase/ddg_results.csv b/summaries/2026_june_08/bayer_macrocycles/ftase/ddg_results.csv new file mode 100644 index 0000000..05e8617 --- /dev/null +++ b/summaries/2026_june_08/bayer_macrocycles/ftase/ddg_results.csv @@ -0,0 +1,9 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +"lig 2, deprot",lig 49 stereo,5.764328191077008,0.09245334168085052,1.7150371462211504,0.0908721070478824,0.8100000000000005,4.049291044855857,0.1296354898447099,3.190374661813207,0.07516319565388352 +"lig 2, deprot",lig 51 stereo,17.595533057282708,0.09431687345924944,16.76307911905845,0.09264269860252268,1.0099999999999998,0.8324539382242587,0.1322056815098577,1.1852365001458285,0.07380027240098457 +"lig 2, deprot","lig 66, deprot",16.69637950398279,0.09142193866146102,15.099012721902232,0.09190342274791857,0.120000000000001,1.597366782080556,0.1296310533066926,2.1170484881886704,0.07692507158109016 +lig 51 stereo,lig 49 stereo,-11.23778266156757,0.04902303942583153,-13.063222152747365,0.05273488459738261,-0.1999999999999993,1.8254394911797946,0.0720015725387015,2.0051381616673787,0.056845032061041315 +"lig 66, deprot",lig 49 stereo,-7.681505018005634,0.08441806943911394,-8.050834529334457,0.08200152409017783,0.6899999999999995,0.369329511328823,0.11768882870068458,1.0733261736245368,0.060846890646253524 +"lig 66, deprot","lig 68, deprot",9.860684925274699,0.054232776464812255,11.05889442945298,0.052402509143906345,0.17999999999999972,-1.198209504178281,0.07541363940070445,-1.3113963562738693,0.06334077033588915 +"lig 68, deprot",lig 49 stereo,-15.930017216756259,0.0863682721081385,-18.821141824516467,0.08526329918998542,0.5099999999999998,2.8911246077602084,0.12136436303835826,2.384722529898406,0.0611889902669752 +"lig 68, deprot",lig 51 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+12,Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1)C2,-9.25374747122919,0.030921883221841102,-8.59 +9,Nc1ncc2c(n1)C[C@H](c1ccc(F)cc1)CC2=O,-8.158900884909775,0.03769870208105277,-7.36 +11,Nc1ncc2c(n1)C[C@H](c1ccc(F)cc1)C/C2=N\O,-8.006339687109536,0.029886596211056948,-8.12 +2,Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O,-6.39175420953961,0.03616040876059645,-6.93 +8,Nc1ncc2c(n1)C[C@H](c1ccccc1)C/C2=N\O,-6.233524632721131,0.0340601701400196,-8.03 diff --git a/summaries/2026_june_08/fragments/jak2_set1/README.md b/summaries/2026_june_08/fragments/jak2_set1/README.md new file mode 100644 index 0000000..9e074fa --- /dev/null +++ b/summaries/2026_june_08/fragments/jak2_set1/README.md @@ -0,0 +1,40 @@ +# Jak2 Set1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.54 +- RMSE: 0.72 +- R²: 0.76 +- Kendall 𝜏: 0.64 +- Spearman ρ: 0.77 + +## System Details +- Ligands: 10 +- Host Atoms: 5622 +- Map Details: + - Edges: 17 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 12 + - Mean Dummy Atoms: 7.0 + - Median Dummy Atoms: 8.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.70 Hours +- Average Time Per Edge: 0.10 Hours +- Total Nanoseconds Simulated: 1927.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/fragments/jak2_set1/ddg_results.csv b/summaries/2026_june_08/fragments/jak2_set1/ddg_results.csv new file mode 100644 index 0000000..f334689 --- /dev/null +++ b/summaries/2026_june_08/fragments/jak2_set1/ddg_results.csv @@ -0,0 +1,18 @@ 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z3{AE@kPHk++%DSsdDQ~CRAFed<^Xp+Sw?7R?!IsZcoxZ-K5AsDkR>eQMmw`YtT@yz&URbnMUBq z`U3saEi2%Xuw}(M7!TXn2plWHi~1hXKL!;nls!*HNj{W=r}>{ua*c#71c-W%Vk{YZ zeoz6w2FF5_WHGd`Pu1O9uexez;s%{Rr%Mr34Jd0AeDQBvn*aZAm=<*wGC0v%)Y?oR O$=bgA`?RfAXa57PPMD$q literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/fragments/liga/dg_results.csv b/summaries/2026_june_08/fragments/liga/dg_results.csv new file mode 100644 index 0000000..2a2db0e --- /dev/null +++ b/summaries/2026_june_08/fragments/liga/dg_results.csv @@ -0,0 +1,12 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +10,FC(F)(F)c1cccc(-c2nc[nH]n2)n1,-6.679451773624717,0.03481997643431966,-6.54 +3,Clc1cncc(-c2nc[nH]n2)n1,-3.6370926785344855,0.038891032362157234,-6.03 +13,OCCNc1cc(C(F)(F)F)nc(-c2n[nH]c3cnccc23)n1,-14.33931722986014,0.059127148214702975,-10.67 +8,c1cc(-c2nc[nH]n2)nc(C2CCC2)c1,-5.7083815525979675,0.060035788782549615,-5.83 +11,FC(F)(F)c1cccc(-c2n[nH]c3cnccc23)n1,-10.2689344845177,0.057305349594833924,-9.08 +12,OCCNc1cc(-c2n[nH]c3cnccc23)nc(C(F)(F)F)c1,-12.949242233232848,0.06479692547862333,-9.05 +4,Clc1cccc(-c2nc[nH]n2)n1,-4.901202293194557,0.03106423606189461,-6.5 +7,Cc1cccc(-c2nc[nH]n2)n1,-4.083856160108937,0.043368999007105884,-5.25 +5,c1ccc(-c2nc[nH]n2)nc1,-2.2099155149877,0.044641780704893295,-4.8 +6,COc1cccc(-c2nc[nH]n2)n1,-4.138169534765542,0.050004000444765224,-5.3 +9,CC(F)(F)c1cccc(-c2nc[nH]n2)n1,-6.514436544575399,0.05709705408480196,-6.38 diff --git a/summaries/2026_june_08/fragments/mcl1/README.md b/summaries/2026_june_08/fragments/mcl1/README.md new file mode 100644 index 0000000..c259ba8 --- /dev/null +++ b/summaries/2026_june_08/fragments/mcl1/README.md @@ -0,0 +1,40 @@ +# Mcl1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.76 +- RMSE: 0.93 +- R²: 0.21 +- Kendall 𝜏: 0.18 +- Spearman ρ: 0.24 + +## System Details +- Ligands: 12 +- Host Atoms: 2428 +- Map Details: + - Edges: 20 + - Min Dummy Atoms: 2 + - Max Dummy Atoms: 19 + - Mean Dummy Atoms: 7.2 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.58 Hours +- Average Time Per Edge: 0.08 Hours +- Total Nanoseconds Simulated: 2238.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/fragments/mcl1/ddg_results.csv b/summaries/2026_june_08/fragments/mcl1/ddg_results.csv new file mode 100644 index 0000000..eb4cf7c --- /dev/null +++ b/summaries/2026_june_08/fragments/mcl1/ddg_results.csv @@ -0,0 +1,21 @@ +mol_a,mol_b,complex_pred_dg 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+1,13 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +11,O=C([O-])c1cc2c(Br)cc(Cl)cc2o1,-6.254188841163557,0.04927674755703548,-5.55 +14,Cn1c(C(=O)[O-])cc2cc(Br)ccc21,-5.108598522904233,0.04992234123281232,-5.61 +10,Cc1ccc2c(C)c(C(=O)[O-])oc2c1C,-5.930362029075465,0.04830156486930116,-5.04 +15,Cc1cccc2c(-c3ccccc3)c(C(=O)[O-])[nH]c12,-6.495541465893504,0.05618029943737588,-5.31 +2,O=C([O-])c1sc2ccccc2c1Cl,-5.133721019860361,0.02926413985437868,-5.33 +13 flipped,Cn1c(C(=O)[O-])cc2ccccc21,-3.2924354459521386,0.04553554171334937,-5.21 +3,O=C([O-])c1sc2cccc(Cl)c2c1Cl,-7.741221712628234,0.047447545404891225,-6.39 +4,O=C([O-])c1sc2cc(Cl)ccc2c1Cl,-5.842785354729231,0.04213388597490951,-5.81 +5,Cc1ccc2c(Cl)c(C(=O)[O-])sc2c1,-5.202682163214077,0.04510218529846833,-6.04 +8,Cc1c(C(=O)[O-])oc2cc(Cl)ccc12,-6.421278158974884,0.04181922248058996,-6.37 +7,Cc1c(C(=O)[O-])oc2ccc(Cl)cc12,-4.795553577870525,0.035712498057370735,-5.88 +9,Cc1c(C(=O)[O-])oc2c(C)cccc12,-5.801631707733786,0.050452138370409946,-5.48 diff --git a/summaries/2026_june_08/fragments/mup1/README.md b/summaries/2026_june_08/fragments/mup1/README.md new file mode 100644 index 0000000..f48389e --- /dev/null +++ b/summaries/2026_june_08/fragments/mup1/README.md @@ -0,0 +1,40 @@ +# Mup1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.82 +- RMSE: 0.96 +- R²: 0.97 +- Kendall 𝜏: 1.00 +- Spearman ρ: 1.00 + +## System Details +- Ligands: 6 +- Host Atoms: 2486 +- Map Details: + - Edges: 10 + - Min Dummy Atoms: 5 + - Max Dummy Atoms: 10 + - Mean Dummy Atoms: 7.8 + - Median Dummy Atoms: 9.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.62 Hours +- Average Time Per Edge: 0.06 Hours +- Total Nanoseconds Simulated: 823.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/fragments/mup1/ddg_results.csv b/summaries/2026_june_08/fragments/mup1/ddg_results.csv new file mode 100644 index 0000000..615f204 --- /dev/null +++ b/summaries/2026_june_08/fragments/mup1/ddg_results.csv @@ -0,0 +1,11 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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/dev/null +++ b/summaries/2026_june_08/fragments/mup1/dg_results.csv @@ -0,0 +1,7 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +IBT,CC(C)CC1=NCCS1,-9.792993581319983,0.029167836654734554,-9.09 +PT,CCCC1=NCCS1,-8.4946443119398,0.026882096452873653,-8.2 +ET,CCC1=NCCS1,-6.1465510244191295,0.02500473942032465,-6.96 +IPT,CC(C)C1=NCCS1,-8.044797275653973,0.03126424191427145,-7.85 +SBT_S,CC[C@H](C)C1=NCCS1,-9.676020268304095,0.03591887227450664,-8.42 +MT,CC1=NCCS1,-4.004993538363015,0.03069202112921365,-5.64 diff --git a/summaries/2026_june_08/fragments/p38/README.md b/summaries/2026_june_08/fragments/p38/README.md new file mode 100644 index 0000000..44c1c4c --- /dev/null +++ b/summaries/2026_june_08/fragments/p38/README.md @@ -0,0 +1,40 @@ +# P38 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.10 +- RMSE: 1.37 +- R²: 0.83 +- Kendall 𝜏: 0.60 +- Spearman ρ: 0.77 + +## System Details +- Ligands: 6 +- Host Atoms: 7065 +- Map Details: + - Edges: 10 + - Min Dummy Atoms: 4 + - Max Dummy Atoms: 32 + - Mean Dummy Atoms: 19.6 + - Median Dummy Atoms: 20.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.62 Hours +- Average Time Per Edge: 0.16 Hours +- Total Nanoseconds Simulated: 1437.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/fragments/p38/ddg_results.csv b/summaries/2026_june_08/fragments/p38/ddg_results.csv new file mode 100644 index 0000000..598896b --- /dev/null +++ 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zBi{DF2E>=^tcv0>QIKHf;XJ<5XcLk}lH%gZS_pm8%rDSxldpkSeIzuw$}Ims`}du* zgUS*!mSgdQUGXOuK@(FIdU7UX&>N5oN%ZIMH*NAKUZ{QmU=p|bf|yFWXs@YC2S`bvh0`8QeH9nbs&!+%(4 literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/fragments/p38/dg_results.csv b/summaries/2026_june_08/fragments/p38/dg_results.csv new file mode 100644 index 0000000..c433a13 --- /dev/null +++ b/summaries/2026_june_08/fragments/p38/dg_results.csv @@ -0,0 +1,7 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +1_1W7H,Nc1ncccc1OCc1ccccc1,-2.924285383953702,0.03555304507491571,-3.94 +3,c1ccc(COc2cccnc2)cc1,-1.9766704444245669,0.0323769909121256,-4.09 +5_1WBW,Nc1ncccc1OCc1cccc2ccccc12,-5.848061921815371,0.0442236091215361,-5.94 +6,OCCNc1ccc(OCc2c(Cl)cccc2Cl)cn1,-6.370489139172047,0.0464554211509836,-5.04 +4,Nc1ncccc1OCc1c(Cl)cccc1Cl,-5.307215567772787,0.03922574440059921,-5.4 +7,CC(C)(CO)Nc1ccc(OCc2c(Cl)cccc2Cl)cn1,-8.283277542861526,0.05260373634630958,-6.3 diff --git a/summaries/2026_june_08/fragments/t4_lysozyme/README.md b/summaries/2026_june_08/fragments/t4_lysozyme/README.md new file mode 100644 index 0000000..65ecccb --- /dev/null +++ b/summaries/2026_june_08/fragments/t4_lysozyme/README.md @@ -0,0 +1,40 @@ +# T4 Lysozyme Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.79 +- RMSE: 0.96 +- R²: 0.62 +- Kendall 𝜏: 0.55 +- Spearman ρ: 0.72 + +## System Details +- Ligands: 12 +- Host Atoms: 2609 +- Map Details: + - Edges: 22 + - Min Dummy Atoms: 5 + - Max Dummy Atoms: 10 + - Mean Dummy Atoms: 7.2 + - Median Dummy Atoms: 6.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.37 Hours +- Average Time Per Edge: 0.06 Hours +- Total Nanoseconds Simulated: 1902.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/fragments/t4_lysozyme/ddg_results.csv b/summaries/2026_june_08/fragments/t4_lysozyme/ddg_results.csv new file mode 100644 index 0000000..5e1aa8a --- /dev/null +++ b/summaries/2026_june_08/fragments/t4_lysozyme/ddg_results.csv @@ -0,0 +1,23 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +butyl benzene,propyl benzene,-4.299001924015287,0.04399773188425293,-3.907489671204348,0.04160106879468862,0.15000000000000036,-0.3915122528109391,0.06055121250494513,-0.3553004734647427,0.05666923393367506 +butyl benzene,isobutyl benzene,-0.0034303846888952875,0.056906092865797044,-0.2554646962664342,0.05354474966181467,0.21999999999999975,0.2520343115775389,0.07813669830237978,0.2248928374250312,0.05824366482915756 +ethyl benzene,benzene,-0.24186892167996812,0.051548472717784705,-2.183237173838351,0.05106650728339236,0.5599999999999996,1.9413682521583826,0.07256054854851193,2.5849268105385623,0.038424680978314446 +ethyl benzene,butyl benzene,6.213974451827791,0.04735114271116022,6.869374961123949,0.0470531061002912,-0.9400000000000004,-0.6554005092961582,0.06675421716819037,-0.6311993025499874,0.0483466560410101 +ethyl benzene,isobutyl benzene,7.061403361112875,0.047283933365389705,7.268987897074818,0.04843462234246172,-0.7200000000000006,-0.20758453596194307,0.06768813039196389,-0.40630646512495616,0.04336426968654525 +ethyl benzene,m-xylene,0.8758623141175647,0.05454251891336753,-2.1303899138201747,0.053073834058053264,1.0,3.0062522279377393,0.07610333915825788,2.807308421062443,0.043688038162719295 +ethyl benzene,o-xylene,1.95333229580299,0.05635985510386742,-1.1035101586871432,0.053272631212394374,1.1499999999999995,3.056842454490133,0.07755260475071553,2.8434484421920665,0.04411462835387955 +ethyl benzene,ortho methyl ethyl benzene,3.9130855076683573,0.04443828169917207,2.2466289880681685,0.04568029612069973,1.1899999999999995,1.666456519600189,0.06372950913077698,1.662136734341379,0.04147872727441637 +ethyl benzene,p-xylene,-1.3146401891364585,0.05405387007175351,-2.3792471588961384,0.05368381382292789,1.0899999999999999,1.0646069697596796,0.07618249625936915,1.2388080611438994,0.04226229030075849 +ethyl benzene,para methyl ethyl benzene,-0.8808489081632412,0.043265843023194625,0.11324413295492614,0.04553861432457586,0.33999999999999986,-0.9940930411181674,0.06281479576588771,-1.1558974006485343,0.0461882223438779 +m-xylene,benzene,0.18967612699368772,0.051947781429394296,-0.4981892543790932,0.05262086894998904,-0.4400000000000004,0.687865381372781,0.0739427335475775,-0.22238161052388072,0.05059215595058722 +meta methyl ethyl benzene,ethyl benzene,-1.951792762186269,0.047474273533330766,-0.39421927518621763,0.046288473140432135,-0.6399999999999997,-1.5575734870000513,0.06630557588310365,-1.5470044038591535,0.04384343761247535 +meta methyl ethyl benzene,ortho methyl ethyl benzene,1.775795224584078,0.05205822103434961,1.7067152295320989,0.05260609333909818,0.5499999999999998,0.06907999505197913,0.07400986038132426,0.1151323304822256,0.053077276634361244 +meta methyl ethyl benzene,para methyl ethyl benzene,-2.935597031994898,0.05271787702662416,-0.29216752369957794,0.05216894761884506,-0.2999999999999998,-2.64342950829532,0.07416720066075075,-2.702901804507688,0.056833655186892554 +methyl benzene,benzene,0.7077640500686371,0.042847239349275784,-0.1227377600814276,0.044775440418475546,0.3200000000000003,0.8305018101500646,0.061973591024908195,1.0004531544518227,0.04188498159121456 +methyl benzene,m-xylene,2.2044597376651387,0.0434703439301818,0.4654157889920179,0.044911895836357574,0.7600000000000007,1.7390439486731208,0.06250399338461606,1.2228347649757034,0.04676045608330141 +methyl benzene,o-xylene,2.675087941051527,0.04508961745782897,1.5304518746677471,0.04506267855874742,0.9100000000000001,1.1446360663837796,0.06374730269887777,1.2589747861053269,0.04715926218053094 +methyl benzene,p-xylene,-0.28335123305974114,0.043776690662843454,0.14861991519748655,0.04518625728034611,0.8500000000000005,-0.43197114825722766,0.06291419944969433,-0.3456655949428402,0.04543123106494834 +methyl benzene,propyl benzene,2.742165729611237,0.046122292944469685,5.473123057862213,0.04570839938526627,-1.0299999999999994,-2.730957328250976,0.06493476480914125,-2.5709734321014697,0.044468337521847076 +ortho methyl ethyl benzene,o-xylene,-2.0323832739902095,0.04375945390749101,-3.1855942778226582,0.043720221608346176,-0.040000000000000036,1.153211003832449,0.06185747799389117,1.1813117078506874,0.05330150755881494 +p-xylene,para methyl ethyl benzene,-0.007244813705576728,0.03969284695020955,2.560240679601717,0.04193745844165232,-0.75,-2.5674854933072937,0.05774315993741661,-2.3947054617924337,0.055623003529917066 +propyl benzene,isobutyl benzene,4.122278376578878,0.04439453343288493,3.723223582078634,0.042628108549442094,0.0699999999999994,0.3990547945002437,0.06154697585768577,0.5801933108897739,0.05248297638024427 diff --git a/summaries/2026_june_08/fragments/t4_lysozyme/dg_comparison_plot.png b/summaries/2026_june_08/fragments/t4_lysozyme/dg_comparison_plot.png new file mode 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+++ b/summaries/2026_june_08/gpcrs/p2y1_ortho_sub/README.md @@ -0,0 +1,40 @@ +# P2Y1 Ortho Sub Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.19 +- RMSE: 1.46 +- R²: 0.92 +- Kendall 𝜏: 0.75 +- Spearman ρ: 0.88 + +## System Details +- Ligands: 12 +- Host Atoms: 4820 +- Map Details: + - Edges: 21 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 14 + - Mean Dummy Atoms: 6.9 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 1 +- Batch Mode: True +- Total Wallclock Time: 5.12 Hours +- Average Time Per Edge: 0.24 Hours +- Total Nanoseconds Simulated: 1986.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1ccc_amber14.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/gpcrs/p2y1_ortho_sub/ddg_results.csv b/summaries/2026_june_08/gpcrs/p2y1_ortho_sub/ddg_results.csv new file mode 100644 index 0000000..04c6bde --- /dev/null +++ b/summaries/2026_june_08/gpcrs/p2y1_ortho_sub/ddg_results.csv @@ -0,0 +1,22 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +11b,11d,-7.613261189454912,0.04547515301080555,-8.751959700873353,0.049084765781064535,0.26179999999999914,1.138698511418443,0.0669126577946067,1.322295811569953,0.045045367946886 +11b,12,5.684799851834576,0.04773241660717993,6.5111778822336355,0.04507956648914519,-0.5595999999999997,-0.8263780303990591,0.06565478588808776,-0.7244615476577927,0.06576825687227345 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z4(x)3&^=MaKLY}S_c~LxE6?;6H3c{6oDuBMn;D+OUpOn)Tgm%wlT$I2_Sgj zT0_H9*WQt`0btvUrb0jkM#VBej+H>N!M|Yy@juR&{y&%i`N{u$LiOL@fjyn3VOo;E S@QMrhIockL-HECu*ZvEo5g%&+ literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/gpcrs/p2y1_ortho_sub/dg_results.csv b/summaries/2026_june_08/gpcrs/p2y1_ortho_sub/dg_results.csv new file mode 100644 index 0000000..6f68572 --- /dev/null +++ b/summaries/2026_june_08/gpcrs/p2y1_ortho_sub/dg_results.csv @@ -0,0 +1,13 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +11b,CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F,-11.245926577971414,0.032989553161941285,-10.5657 +11d,CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F,-9.92363076640146,0.030672048442283648,-10.3039 +12,Cc1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1,-11.970388125629206,0.05689598399002158,-11.1253 +13,Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1,-11.615717446082055,0.05445839727635529,-10.5033 +14,Cc1ccc(NC(=O)Nc2cccnc2Nc2ccccc2C(C)(C)C)cc1,-7.689515822225772,0.05600913481013539,-9.21816 +17,CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1,-12.682979129932363,0.06678565268061268,-11.0462 +11a,O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1ccccc1,-4.34433675739617,0.06081197124951976,-7.774799999999999 +11f,O=C(Nc1ccc(F)cc1F)Nc1cccnc1Oc1ccccc1C(F)(F)F,-8.834200058619736,0.05236848198784833,-9.22841 +18,CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(C)(C)C)cc1,-10.797899351768901,0.05256798380801989,-11.1253 +19,CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,-11.543207090227206,0.04769246223283536,-10.6355 +11e,CCc1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1F,-8.596538465936256,0.05558244514514015,-9.70458 +16,CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,-13.203410407809464,0.049202416908866856,-11.2166 diff --git a/summaries/2026_june_08/jacs_set/bace/README.md b/summaries/2026_june_08/jacs_set/bace/README.md new file mode 100644 index 0000000..9357b67 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/bace/README.md @@ -0,0 +1,40 @@ +# Bace Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.21 +- RMSE: 1.51 +- R²: 0.20 +- Kendall 𝜏: 0.31 +- Spearman ρ: 0.44 + +## System Details +- Ligands: 36 +- Host Atoms: 6101 +- Map Details: + - Edges: 61 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 12 + - Mean Dummy Atoms: 5.3 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 6.05 Hours +- Average Time Per Edge: 0.10 Hours +- Total Nanoseconds Simulated: 6034.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/jacs_set/bace/ddg_results.csv b/summaries/2026_june_08/jacs_set/bace/ddg_results.csv new file mode 100644 index 0000000..26a19f5 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/bace/ddg_results.csv @@ -0,0 +1,62 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +CAT-13a,CAT-13o,-7.905318650844416,0.04710145204363286,-8.405386270850794,0.047304587955753465,0.3000000000000007,0.5000676200063775,0.06675530560399123,1.0455304740434928,0.06867268438231774 +CAT-13a,CAT-13i,23.133298416707614,0.05135765722247212,24.531228958783597,0.05122991556504185,-0.4299999999999997,-1.3979305420759836,0.0725404246209123,-1.4094047991381782,0.06834380724648483 +CAT-13b,CAT-13h,16.59541495567661,0.049243496127373956,21.155590948106642,0.04692593997961346,-0.5099999999999998,-4.5601759924300325,0.06802180351782051,-4.046862429529483,0.07912162246752144 +CAT-13b,CAT-13i,17.920352401965882,0.049570984315019606,20.142443648736492,0.04915446386724256,-0.15000000000000036,-2.2220912467706078,0.06981005517857705,-2.5751268768480173,0.07143501685157864 +CAT-13b,CAT-13k,5.585016743913421,0.06456070315175427,5.575876169671592,0.06580108894138224,-0.5800000000000001,0.009140574241828937,0.09218387981269084,-0.31801777131621023,0.07216618508551695 +CAT-13c,CAT-13f,23.962802859321616,0.06274577316156138,25.69356882035209,0.06131451239247038,0.23000000000000043,-1.7307659610304718,0.0877297069388045,-2.154944773391027,0.09640405498564017 +CAT-13d,CAT-13a,-14.825754482617093,0.04647779933956343,-16.830026801088493,0.04420527991941369,1.6300000000000008,2.004272318471401,0.06414275176668399,2.4989044741086417,0.06484762196570544 +CAT-13d,CAT-13c,-25.551665361448205,0.05960628795544261,-28.149874565913194,0.0600017224402919,1.1500000000000004,2.5982092044649896,0.08457609744856387,2.2166751790704717,0.0783342595214496 +CAT-13d,CAT-13i,-20.359556675429452,0.05911727017520618,-20.944258186230204,0.05718351642524752,1.200000000000001,0.5847015108007517,0.08224844183159262,1.0894996749704635,0.06679410676974509 +CAT-13d,CAT-17d,-6.478270201204095,0.04588579980904929,-9.175648616370276,0.046919818758905295,1.0500000000000007,2.697378415166181,0.06562755531394317,2.749477318834595,0.07015448317212782 +CAT-13d,CAT-17i,-7.396685594491503,0.041836335335213165,-7.620079758913304,0.04202244512271969,1.0,0.22339416442180152,0.059297258354601805,-0.03411039312974218,0.07136937589486834 +CAT-13e,CAT-13c,-57.21582167303197,0.06611364528445247,-59.67809004970027,0.06679483825681869,0.6399999999999988,2.462268376668304,0.09398172434336888,2.446590207239555,0.08942825273971923 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zoFU%rfUp+Y?_&d&TmwJ77noJK54x*Quz$g%O&+u-e8Cuc`gn`qyr++C@vR2Q^_a(< zD8=-C8=0~LK1viEDi_%A)V4!a#VJR;Z0AFt0V*O9EEOL@p$=%2x#R4OKoa|qJRE)M yjyAGCW%PH?Sowe5cm98Y4+vKAcjx;1?0m}3*Bc_9g;tY)my;D0Ks;-3q literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/jacs_set/bace/dg_results.csv b/summaries/2026_june_08/jacs_set/bace/dg_results.csv new file mode 100644 index 0000000..c2762b8 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/bace/dg_results.csv @@ -0,0 +1,37 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +CAT-13a,CN1C(=O)[C@@](C)(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C1N,-7.430588168235953,0.04698211023561845,-8.843 +CAT-13o,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(c2nccs2)[NH+]=C1N,-6.385057694192461,0.05008611482318852,-8.543 +CAT-13i,CN1C(=O)[C@@](CC2CC2)(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C1N,-8.839992967374132,0.04963423522885055,-9.273 +CAT-13b,CC[C@]1(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C(N)N(C)C1=O,-6.264866090526114,0.05137513334126206,-9.123 +CAT-13h,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2(C)CC2)[NH+]=C1N,-10.311728520055597,0.0601733065076246,-9.633 +CAT-13k,CN1C(=O)[C@@](c2cccnc2)(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C1N,-6.582883861842324,0.050680903148667675,-9.703 +CAT-13c,CC(C)[C@]1(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C(N)N(C)C1=O,-7.712817463274123,0.06433009266555255,-9.323 +CAT-13f,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2CCCC2)[NH+]=C1N,-9.86776223666515,0.07180098185481697,-9.093 +CAT-13d,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)[NH+]=C1N,-9.929492642344595,0.04469782312837214,-10.473 +CAT-17d,CN1C(=O)[C@](c2cccc(-c3cccnc3)c2)(C2CC2)[NH+]=C1N,-7.18001532351,0.05407176820424062,-9.423 +CAT-17i,Cc1cncc(-c2cccc([C@@]3(C4CC4)[NH+]=C(N)N(C)C3=O)c2)c1,-9.963603035474337,0.05563894699945152,-9.473 +CAT-13e,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2CCC2)[NH+]=C1N,-10.159407670513678,0.062121265004187756,-9.963 +CAT-13g,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(C2CCCCC2)[NH+]=C1N,-11.231891117371315,0.08123630273352278,-9.093 +CAT-13m,CN1C(=O)[C@@](c2cncnc2)(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C1N,-10.193008535834746,0.06784571578459665,-8.763 +CAT-4p,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3cncc(Cl)c3)c2)[NH+]=C1N,-11.79764934288037,0.06921207319017943,-10.083 +CAT-17a,CN1C(=O)[C@](c2cccc(-c3cc(Cl)cc(Cl)c3)c2)(C2CC2)[NH+]=C1N,-10.965010447579338,0.061036651729723626,-10.733 +CAT-13j,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(c2ccccn2)[NH+]=C1N,-5.83435506443665,0.06864730436361921,-8.733 +CAT-4i,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3ccccn3)c2)[NH+]=C1N,-9.220733344661612,0.07208657293592598,-8.263 +CAT-4n,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3cncc(C#N)c3)c2)[NH+]=C1N,-11.551646575787565,0.06194393241538891,-9.093 +CAT-4b,COc1cccc(-c2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N(C)C3=O)c2)c1,-11.945742613879005,0.06680116924339197,-9.633 +CAT-4d,CCOc1cccc(-c2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N(C)C3=O)c2)c1,-11.453617076244221,0.06671719499779474,-9.113 +CAT-13n,CN1C(=O)[C@](c2cccc(-c3cccc(Cl)c3)c2)(c2ncccn2)[NH+]=C1N,-8.091490828927927,0.06502036618568624,-8.543 +CAT-17h,CN1C(=O)[C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)[NH+]=C1N,-10.374343314072798,0.05570880339299171,-10.333 +CAT-17b,COc1cccc(-c2cccc([C@@]3(C4CC4)[NH+]=C(N)N(C)C3=O)c2)c1,-9.702307298604365,0.06892240061474357,-10.023 +CAT-17c,CN1C(=O)[C@](c2cccc(-c3cccc(C#N)c3)c2)(C2CC2)[NH+]=C1N,-9.490299690966904,0.07865769551519228,-9.863 +CAT-17e,COc1cncc(-c2cccc([C@@]3(C4CC4)[NH+]=C(N)N(C)C3=O)c2)c1,-9.911659830661572,0.07967938633734753,-10.023 +CAT-17f,CN1C(=O)[C@](c2cccc(-c3cncc(C#N)c3)c2)(C2CC2)[NH+]=C1N,-9.848606489867777,0.06603961143674238,-9.423 +CAT-24,CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)[NH+]=C(N)N(C)C3=O)c2)c1,-12.633270023191582,0.06779731515188107,-11.35 +CAT-17g,CN1C(=O)[C@](c2cccc(-c3cncc(F)c3)c2)(C2CC2)[NH+]=C1N,-8.459643360668036,0.05914072006840316,-9.743 +CAT-4a,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3ccccc3)c2)[NH+]=C1N,-8.94129192779183,0.06777758699739767,-7.933000000000001 +CAT-4c,COc1ccc(-c2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N(C)C3=O)c2)cc1,-9.44101772401997,0.069958742671095,-7.853 +CAT-4k,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3ccncc3)c2)[NH+]=C1N,-7.930028132381838,0.0730532820686038,-7.853 +CAT-4l,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3cnccn3)c2)[NH+]=C1N,-7.707839977085033,0.06898365510562263,-9.343 +CAT-4o,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3cncc(F)c3)c2)[NH+]=C1N,-9.452885838558494,0.0670257432807211,-9.383 +CAT-4j,CN1C(=O)[C@@](c2ccccc2)(c2cccc(-c3cccnc3)c2)[NH+]=C1N,-8.76847494857835,0.06989150219387438,-9.023 +CAT-4m,Cc1cncc(-c2cccc([C@@]3(c4ccccc4)[NH+]=C(N)N(C)C3=O)c2)c1,-10.639970821940205,0.0683205880361884,-9.153 diff --git a/summaries/2026_june_08/jacs_set/cdk2/README.md b/summaries/2026_june_08/jacs_set/cdk2/README.md new file mode 100644 index 0000000..9abb65d --- /dev/null +++ b/summaries/2026_june_08/jacs_set/cdk2/README.md @@ -0,0 +1,40 @@ +# Cdk2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.66 +- RMSE: 0.76 +- R²: 0.67 +- Kendall 𝜏: 0.58 +- Spearman ρ: 0.79 + +## System Details +- Ligands: 16 +- Host Atoms: 9028 +- Map Details: + - Edges: 28 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 11 + - Mean Dummy Atoms: 5.9 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 1 +- Batch Mode: True +- Total Wallclock Time: 4.88 Hours +- Average Time Per Edge: 0.17 Hours +- Total Nanoseconds Simulated: 2911.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/jacs_set/cdk2/ddg_results.csv b/summaries/2026_june_08/jacs_set/cdk2/ddg_results.csv new file mode 100644 index 0000000..3fdbaa3 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/cdk2/ddg_results.csv @@ -0,0 +1,29 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +17,1h1q,0.19625884550600664,0.046524381964603255,-0.7364998284629116,0.045057734630122255,-1.1399999999999997,0.9327586739689183,0.0647666393074924,0.890811250917567,0.06113661166152829 +17,1oi9,-13.852134324857108,0.05388541601485503,-12.283136607285186,0.05361503771566021,-2.7,-1.5689977175719216,0.07601454024294077,-1.3920993543736504,0.05951897457019645 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zT64!bz*3R^fHOvwRG}hAh9@EaA*2_S@s?R-;IEeB80dstS84o;woC_nAkVr^Dh*+- zEoKHpvX=k+J*f9sqD7TMY&D=rcB#X8fA}2>M_m0ygP?e?%ER}Eq z1yYV>ao3vQ#w^7cJtFqq_rT?Ds6y>>CiU6iP^}%rOzlzL6=9L= z2fx6t4D#;5XFR67v}Dg@tnefB(Y8!Rg%6N!!BR;``_uSZbTrC8%z9|1T`Y761SM literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/jacs_set/cdk2/dg_results.csv b/summaries/2026_june_08/jacs_set/cdk2/dg_results.csv new file mode 100644 index 0000000..037337b --- /dev/null +++ b/summaries/2026_june_08/jacs_set/cdk2/dg_results.csv @@ -0,0 +1,17 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +17,Brc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-7.850309009308583,0.046730673595246026,-7.04 +1h1q,c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-6.9594977583910165,0.03941991160298426,-8.18 +1oi9,Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.242408363682234,0.03686125987025223,-9.74 +1oiu,NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-10.40290215384151,0.049757746422153575,-9.08 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+28,CNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-11.543632646964515,0.057468921778702144,-11.11 +30,CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.707899682114913,0.056875619442926295,-9.81 diff --git a/summaries/2026_june_08/jacs_set/jnk1/README.md b/summaries/2026_june_08/jacs_set/jnk1/README.md new file mode 100644 index 0000000..28e2e34 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/jnk1/README.md @@ -0,0 +1,40 @@ +# Jnk1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.29 +- RMSE: 1.47 +- R²: 0.51 +- Kendall 𝜏: 0.57 +- Spearman ρ: 0.71 + +## System Details +- Ligands: 21 +- Host Atoms: 5993 +- Map Details: + - Edges: 36 + - Min Dummy Atoms: 2 + - Max Dummy Atoms: 13 + - Mean Dummy Atoms: 6.5 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 3.40 Hours +- Average Time Per Edge: 0.09 Hours +- Total Nanoseconds Simulated: 3645.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/jacs_set/jnk1/ddg_results.csv b/summaries/2026_june_08/jacs_set/jnk1/ddg_results.csv new file mode 100644 index 0000000..f5ab6f8 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/jnk1/ddg_results.csv @@ -0,0 +1,37 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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HcmV?d00001 diff --git a/summaries/2026_june_08/jacs_set/jnk1/dg_results.csv b/summaries/2026_june_08/jacs_set/jnk1/dg_results.csv new file mode 100644 index 0000000..6917ccd --- /dev/null +++ b/summaries/2026_june_08/jacs_set/jnk1/dg_results.csv @@ -0,0 +1,22 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +17124-1,CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N,-10.903264244217262,0.05121551239344867,-9.68 +18631-1,CCOc1nc(NC(=O)Cc2ccccc2OC)cc(N)c1C#N,-8.683498154148662,0.03635674871670725,-9.41 +18637-1,CCOc1nc(NC(=O)Cc2cc(OC)c(NC(C)=O)cc2OC)cc(N)c1C#N,-11.689598987531085,0.05701369627934073,-10.14 +18652-1,COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1,-12.43756529567396,0.055642126306603146,-10.68 +18660-1,COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(OCCS(C)(=O)=O)n2)c1,-12.042371633968841,0.05885782658480563,-8.7 +18626-1,CCOc1nc(NC(=O)Cc2cccc(Cl)c2)cc(N)c1C#N,-7.624168621279787,0.05211003063291228,-8.87 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+18634-1,CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,-10.617759129225004,0.03392303941582341,-9.99 +18658-1,COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(OCCO)n2)c1,-9.988538512734387,0.04884934550982775,-9.7 +18638-1,CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N,-11.506617918952857,0.059065277440540055,-10.09 +18639-1,CCOc1nc(NC(=O)Cc2cc(OC)c([N+](=O)[O-])cc2OC)cc(N)c1C#N,-11.238854178561539,0.06484609104351136,-9.74 +18659-1,COCCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,-10.530322295780847,0.05382223354677817,-9.47 diff --git a/summaries/2026_june_08/jacs_set/mcl1/README.md b/summaries/2026_june_08/jacs_set/mcl1/README.md new file mode 100644 index 0000000..edb9fcf --- /dev/null +++ b/summaries/2026_june_08/jacs_set/mcl1/README.md @@ -0,0 +1,40 @@ +# Mcl1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.45 +- RMSE: 1.90 +- R²: 0.44 +- Kendall 𝜏: 0.48 +- Spearman ρ: 0.66 + +## System Details +- Ligands: 42 +- Host Atoms: 2542 +- Map Details: + - Edges: 74 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 15 + - Mean Dummy Atoms: 5.7 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 6.83 Hours +- Average Time Per Edge: 0.09 Hours +- Total Nanoseconds Simulated: 8112.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/jacs_set/mcl1/ddg_results.csv b/summaries/2026_june_08/jacs_set/mcl1/ddg_results.csv new file mode 100644 index 0000000..58caabc --- /dev/null +++ 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a/summaries/2026_june_08/jacs_set/mcl1/dg_results.csv b/summaries/2026_june_08/jacs_set/mcl1/dg_results.csv new file mode 100644 index 0000000..970ca66 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/mcl1/dg_results.csv @@ -0,0 +1,43 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +23,O=C([O-])c1sc2ccccc2c1CCCOc1cccc2ccccc12,-8.237242562213627,0.05153622064189414,-8.83 +44,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Cl)c2ccccc12,-8.149285313798169,0.059452070356525125,-8.67 +51,O=C([O-])c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-6.24037319101107,0.06556265469725027,-8.45 +54,O=C([O-])c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-9.1841202216379,0.06226346922647166,-9.78 +57,Cn1c(C(=O)[O-])c(CCCOc2cccc3ccccc23)c2ccccc21,-8.122701032107036,0.06298404173401645,-9.04 +62,O=C([O-])c1sc2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-6.0208955633854995,0.06392793422001183,-7.959999999999999 +64,O=C([O-])c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-9.988770255601048,0.06634909496221666,-9.5 +66,O=C([O-])c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12,-9.700285991533534,0.06589891444392657,-8.43 +26,O=C([O-])c1oc2ccccc2c1CCCOc1cccc2ccccc12,-8.640969985828763,0.06327540544228699,-8.24 +68,O=C([O-])c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12,-7.825528450073685,0.061542811435291445,-7.690000000000001 +27,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccccc1,-5.057779513233338,0.04513531198865886,-6.12 +29,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccccc1C(F)(F)F,-2.793728741939713,0.054396134989785926,-6.94 +31,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(C(F)(F)F)c1,-8.208936270965369,0.059453647413879956,-7.920000000000001 +32,Cc1ccc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)cc1,-6.3828128366981485,0.05929089369535692,-6.58 +38 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(-c2ccccc2)c1,-11.474081646518115,0.06542546350343953,-7.02 +39,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(-c2ccccc2)cc1,-6.340338443935522,0.07238113727095624,-7.03 +40 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(Oc2ccccc2)c1,-6.8232987725525485,0.06691384901483133,-7.25 +41 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Oc2ccccc2)cc1,-9.289626032220736,0.06427050344272672,-7.13 +48 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2[nH]ccc12,-1.3448647970534422,0.06626630106999538,-6.66 +28,Cc1ccccc1OCCCc1c(C(=O)[O-])[nH]c2ccccc12,-4.385173179798426,0.06153450072232984,-6.62 +42,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12,-7.258328623946449,0.04829164817636556,-8.9 +45,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2,-8.864492250003893,0.06029562246261847,-8.95 +30 flip,Cc1cccc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)c1,-5.155379843791793,0.05502392683295173,-7.85 +37,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)cc(C)c1Cl,-9.098514088736259,0.0602395298310321,-8.95 +46 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2c(c1)CCC2,-6.7224344410299866,0.07224403515407563,-7.6 +47 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2ncccc2c1,-4.412348574919006,0.0650356380118988,-5.78 +34,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(C(F)(F)F)cc1,-8.000729843318982,0.06338012352330478,-6.87 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+58,Cc1cc(OCCCc2c(C(=O)[O-])n(C)c3cc(Cl)ccc23)cc(C)c1Cl,-12.26577241735001,0.07418344070212152,-9.41 +63,Cc1cc(OCCCc2c(C(=O)[O-])sc3cc(Cl)ccc23)cc(C)c1Cl,-11.96347004464009,0.06909362807523234,-9.06 +56,Cc1cc(OCCCc2c(C(=O)[O-])n(C)c3ccccc23)cc(C)c1Cl,-10.366882263297722,0.0778625015966893,-9.26 +60,Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl,-10.163297677000687,0.06401702541844158,-8.92 +67,Cc1cc(OCCCc2c(C(=O)[O-])oc3ccccc23)cc(C)c1Cl,-10.377482548660785,0.08307737445093281,-7.58 diff --git a/summaries/2026_june_08/jacs_set/p38/README.md b/summaries/2026_june_08/jacs_set/p38/README.md new file mode 100644 index 0000000..e49d60f --- /dev/null +++ b/summaries/2026_june_08/jacs_set/p38/README.md @@ -0,0 +1,40 @@ +# P38 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.05 +- RMSE: 1.36 +- R²: 0.49 +- Kendall 𝜏: 0.48 +- Spearman ρ: 0.65 + +## System Details +- Ligands: 34 +- Host Atoms: 6680 +- Map Details: + - Edges: 60 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 22 + - Mean Dummy Atoms: 9.6 + - Median Dummy Atoms: 9.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 7.99 Hours +- Average Time Per Edge: 0.13 Hours +- Total Nanoseconds Simulated: 7820.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/jacs_set/p38/ddg_results.csv b/summaries/2026_june_08/jacs_set/p38/ddg_results.csv new file mode 100644 index 0000000..91fd77a --- /dev/null +++ b/summaries/2026_june_08/jacs_set/p38/ddg_results.csv @@ -0,0 +1,61 @@ 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a/summaries/2026_june_08/jacs_set/ptp1b/README.md b/summaries/2026_june_08/jacs_set/ptp1b/README.md new file mode 100644 index 0000000..70a4370 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/ptp1b/README.md @@ -0,0 +1,40 @@ +# Ptp1B Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.29 +- RMSE: 2.14 +- R²: 0.32 +- Kendall 𝜏: 0.53 +- Spearman ρ: 0.65 + +## System Details +- Ligands: 23 +- Host Atoms: 5488 +- Map Details: + - Edges: 40 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 30 + - Mean Dummy Atoms: 11.2 + - Median Dummy Atoms: 11.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 5.28 Hours +- Average Time Per Edge: 0.13 Hours +- Total Nanoseconds Simulated: 5476.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: 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a/summaries/2026_june_08/jacs_set/ptp1b/dg_results.csv b/summaries/2026_june_08/jacs_set/ptp1b/dg_results.csv new file mode 100644 index 0000000..055a7ea --- /dev/null +++ b/summaries/2026_june_08/jacs_set/ptp1b/dg_results.csv @@ -0,0 +1,24 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +20667,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br,-13.075582954500444,0.07542433921021503,-11.42 +23485,Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(C(=O)[O-])c1OCC(=O)[O-],-10.23789312007709,0.08317734691223569,-11.01 +23482,CS(=O)(=O)N1CCC(Nc2cccc(-c3sc(C(=O)[O-])c(OCC(=O)[O-])c3Br)c2)CC1,-10.62234630731598,0.05445611025722438,-10.01 +23486,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Cl,-13.76127886052539,0.07277222368452713,-12.47 +20669,O=C([O-])COc1c(C(=O)[O-])sc(-c2cccc(NCc3ccccc3)c2)c1Br,-7.093728934820815,0.07071538446115051,-8.61 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+23484,O=C([O-])COc1cc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc1C(=O)[O-],-16.212344941826846,0.07624304852326588,-7.75 diff --git a/summaries/2026_june_08/jacs_set/thrombin/README.md b/summaries/2026_june_08/jacs_set/thrombin/README.md new file mode 100644 index 0000000..4399fe5 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/thrombin/README.md @@ -0,0 +1,40 @@ +# Thrombin Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.62 +- RMSE: 0.72 +- R²: 0.85 +- Kendall 𝜏: 0.60 +- Spearman ρ: 0.78 + +## System Details +- Ligands: 11 +- Host Atoms: 5256 +- Map Details: + - Edges: 19 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 6 + - Mean Dummy Atoms: 2.9 + - Median Dummy Atoms: 3.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.21 Hours +- Average Time Per Edge: 0.06 Hours +- Total Nanoseconds Simulated: 1307.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/jacs_set/thrombin/ddg_results.csv b/summaries/2026_june_08/jacs_set/thrombin/ddg_results.csv new file mode 100644 index 0000000..5f3a718 --- /dev/null +++ b/summaries/2026_june_08/jacs_set/thrombin/ddg_results.csv @@ -0,0 +1,20 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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a/summaries/2026_june_08/janssen_bace/bace_p3_arg368_in/README.md b/summaries/2026_june_08/janssen_bace/bace_p3_arg368_in/README.md new file mode 100644 index 0000000..ba14ebe --- /dev/null +++ b/summaries/2026_june_08/janssen_bace/bace_p3_arg368_in/README.md @@ -0,0 +1,40 @@ +# Bace P3 Arg368 In Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.62 +- RMSE: 1.84 +- R²: 0.16 +- Kendall 𝜏: 0.22 +- Spearman ρ: 0.32 + +## System Details +- Ligands: 21 +- Host Atoms: 6894 +- Map Details: + - Edges: 34 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 11 + - Mean Dummy Atoms: 6.8 + - Median Dummy Atoms: 7.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 4.77 Hours +- Average Time Per Edge: 0.14 Hours +- Total Nanoseconds Simulated: 4610.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/janssen_bace/bace_p3_arg368_in/ddg_results.csv b/summaries/2026_june_08/janssen_bace/bace_p3_arg368_in/ddg_results.csv new file mode 100644 index 0000000..acd4e8c --- /dev/null +++ b/summaries/2026_june_08/janssen_bace/bace_p3_arg368_in/ddg_results.csv @@ -0,0 +1,35 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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b/summaries/2026_june_08/janssen_bace/ciordia_retro/dg_results.csv @@ -0,0 +1,33 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +11,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4ccccc4)cc32)[NH+]=C1N,-7.7245512502829285,0.04760967955270488,-8.70337 +16,COc1ccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)cc1,-6.41862415204387,0.05661467095809328,-7.05774 +15,COc1ccccc1-c1ccc2c(c1)[C@@]1(CC(C)(C)O2)[NH+]=C(N)N(C)C1=O,-8.551310236298077,0.06017538913303044,-7.91744 +22,CC(C)Oc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-8.307501223432526,0.056939565015411926,-7.60692 +27,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)[NH+]=C1N,-8.930901470609633,0.03909425843092629,-9.61238 +32,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4ccccn4)cc32)[NH+]=C1N,-6.647120738070741,0.05469383861969016,-7.721520000000001 +12,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)[NH+]=C1N,-10.45756299688739,0.04846343486146958,-10.4569 +24,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)[NH+]=C1N,-10.503556465542319,0.04442637550001626,-9.78584 +26,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)[NH+]=C1N,-10.239080772026433,0.04942026248092858,-10.3651 +40,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4ccns4)cc32)[NH+]=C1N,-6.405358102650963,0.04994831633366967,-8.64597 +13,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)[NH+]=C1N,-9.99092578074233,0.0399161514851024,-9.64326 +14,COc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-10.469060982632875,0.04870459106805738,-9.83624 +21,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)[NH+]=C1N,-10.141218780920479,0.05038686315543573,-10.2153 +35,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)[NH+]=C1N,-10.362711086230178,0.040948386469067524,-9.88176 +36,CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-14.493087884948974,0.0547780570985548,-10.9787 +18,COc1cc(F)cc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-11.542412083195355,0.06097791371591619,-9.90099 +19,COc1ccc(F)c(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-11.419823534148488,0.06688742825922749,-9.91084 +23,CCOc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-11.791274448427423,0.0631948768603244,-9.81896 +37,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)[NH+]=C1N,-7.156510235032801,0.05344501236659384,-9.45002 +31,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)[NH+]=C1N,-7.330960665053356,0.05231904204968787,-9.53354 +33,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4ccncc4)cc32)[NH+]=C1N,-7.5533158187812015,0.06027123110505947,-7.13992 +17,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)[NH+]=C1N,-11.717614788500825,0.05602262373332679,-10.3651 +20,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)[NH+]=C1N,-10.365503345795522,0.04906177956743485,-10.1676 +38,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)[NH+]=C1N,-8.963235510688865,0.045597948826034795,-9.38493 +25,CSc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-10.928940663232419,0.06603518367926195,-8.87004 +1a,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)[NH+]=C1N,-5.172188378158226,0.04457579384392894,-6.08468 +28,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)[NH+]=C1N,-8.466654761477333,0.059823009764147075,-8.997 +29,CC(C)COc1ccc2c(c1)[C@@]1(CC(C)(C)O2)[NH+]=C(N)N(C)C1=O,-8.490004365439408,0.060096114032450056,-8.73567 +30,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)[NH+]=C1N,-6.679479329459987,0.05612416974321111,-6.94738 +39,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)[NH+]=C1N,-7.270099797453177,0.041668669264145815,-9.36077 +41,Cc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)o1,-7.875090197097808,0.06591221309084337,-9.10997 +34,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)[NH+]=C1N,-10.089570154738091,0.035888155392795454,-10.2494 diff --git a/summaries/2026_june_08/janssen_bace/keranen_p2/README.md b/summaries/2026_june_08/janssen_bace/keranen_p2/README.md new file mode 100644 index 0000000..347e617 --- /dev/null +++ b/summaries/2026_june_08/janssen_bace/keranen_p2/README.md @@ -0,0 +1,40 @@ +# Keranen P2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.61 +- RMSE: 0.71 +- R²: 0.08 +- Kendall 𝜏: 0.08 +- Spearman ρ: 0.11 + +## System Details +- Ligands: 12 +- Host Atoms: 6252 +- Map Details: + - Edges: 19 + - Min Dummy Atoms: 3 + - Max Dummy Atoms: 17 + - Mean Dummy Atoms: 8.6 + - Median Dummy Atoms: 9.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.04 Hours +- Average Time Per Edge: 0.11 Hours +- Total Nanoseconds Simulated: 1964.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/janssen_bace/keranen_p2/ddg_results.csv b/summaries/2026_june_08/janssen_bace/keranen_p2/ddg_results.csv new file mode 100644 index 0000000..5e5b8f8 --- /dev/null +++ b/summaries/2026_june_08/janssen_bace/keranen_p2/ddg_results.csv @@ -0,0 +1,20 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +29,31,6.630374434423927,0.05215491135044414,6.953186494058336,0.05064314370302058,-0.3699999999999992,-0.32281205963440873,0.07269706171570815,-0.43922909331531557,0.06264370003452642 +29,32,9.303190325455898,0.05639185248750965,10.65656602178246,0.05582462890448632,-0.3699999999999992,-1.3533756963265633,0.0793500486407958,-1.3621425708694233,0.0606752541989988 +29,34,15.352771365085312,0.05894228014756564,16.206342718600503,0.0545024734523477,-0.16000000000000014,-0.8535713535151916,0.08027896362944639,-0.7893332529138366,0.06061558145334403 +29,35,32.890544490531155,0.0673276984269341,31.650193480437462,0.06849522691267564,0.17999999999999972,1.240351010093692,0.09604485975463295,1.3190537262152606,0.07036858340627929 +29,36 out,-2.508240367863191,0.049348829379805774,-3.1671806147048143,0.051528948916007476,-0.3699999999999992,0.6589402468416233,0.07134801705405476,0.6839926577238149,0.05028330094982923 +30,31,2.7103563822090795,0.04316351999150719,3.3006344529482954,0.04158889706701621,0.0,-0.5902780707392157,0.05993935115855118,-0.342516619631569,0.07523727499216569 +30,32,6.0160652040606895,0.05944956731977553,6.973428211078515,0.05683595556810954,0.0,-0.9573630070178258,0.08224704797042047,-1.2654300971856767,0.07360639147753513 +30,34,25.678655448282154,0.06476587505455887,26.174412206977447,0.06489160442276619,0.20999999999999908,-0.49575675869529073,0.09168172607528448,-0.69262077923009,0.07355720977006958 +31,32,3.1859807823377064,0.04272414097227927,4.279335250906593,0.04249922496762577,0.0,-1.0933544685688863,0.060262229834848115,-0.9229134775541077,0.07227096138799201 +33,37 out,-14.367455085241499,0.055863362543744535,-14.30389652463142,0.05584158724928403,-0.3200000000000003,-0.06355856061008033,0.07898732899151129,-0.010189826031647087,0.06652905012982632 +33,35,24.40539649731308,0.07185042404180915,23.114265034964546,0.07110719184325702,0.4299999999999997,1.2911314623485324,0.10108766575018707,0.893711091869255,0.07966518119078567 +33,39 out,-12.029591729318653,0.059862326406038134,-12.249222125953713,0.059075600820417205,0.5600000000000005,0.21963039663505926,0.08410365470677435,0.4342194529352952,0.06820499171535063 +34,39 out,-19.119416723927067,0.06562389238297749,-20.879975490824865,0.06319536611676985,0.47000000000000064,1.7605587668977989,0.09110515655068703,1.6488953401951374,0.06744433467741817 +35,38 out,-31.253249918955937,0.07073031139972322,-30.667181856822513,0.06894803569676622,-0.6799999999999997,-0.586068062133422,0.09877554645328146,-0.8822748269731289,0.07396460114675821 +36 out,28 out,-2.916178497011642,0.03313031147912047,-3.1668965740458077,0.03312001307604667,-0.13000000000000078,0.2507180770341658,0.04684605431475573,0.2272050220966495,0.050883221109468614 +36 out,38 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b/summaries/2026_june_08/janssen_bace/keranen_p2/dg_results.csv @@ -0,0 +1,13 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +29,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1OC,-10.434471925180084,0.034515415151669664,-9.99 +31,CCCOc1cc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)ccc1OC,-10.8737010184954,0.05227733037296011,-10.36 +32,CCCCOc1cc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)ccc1OC,-11.796614496049507,0.04990162912191358,-10.36 +34,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1OC1CCCC1,-11.22380517809392,0.04982905610017991,-10.15 +35,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1C1CCCC1,-9.115418198964823,0.061322293234307344,-9.81 +36 out,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1F,-9.750479267456269,0.036566329749087335,-10.36 +30,CCOc1cc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)ccc1OC,-10.53118439886383,0.054108486185839126,-10.36 +33,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1OC(C)C,-10.009129290834078,0.05085388329957048,-10.24 +37 out,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1Cl,-10.019319116865725,0.042895186962299284,-10.56 +39 out,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1C#N,-9.574909837898783,0.04545111052817867,-9.68 +38 out,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1C(F)(F)F,-9.997693025937952,0.04135623985911497,-10.49 +28 out,COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)N(C)C2=O)cc1C,-9.52327424535962,0.03538369284226963,-10.49 diff --git a/summaries/2026_june_08/mcs_docking_set/hne_negative_1/README.md b/summaries/2026_june_08/mcs_docking_set/hne_negative_1/README.md new file mode 100644 index 0000000..c48d3d9 --- /dev/null +++ b/summaries/2026_june_08/mcs_docking_set/hne_negative_1/README.md @@ -0,0 +1,40 @@ +# Hne Map Charge -1 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.17 +- RMSE: 0.17 +- R²: 1.00 +- Kendall 𝜏: 1.00 +- Spearman ρ: 1.00 + +## System Details +- Ligands: 2 +- Host Atoms: 3804 +- Map Details: + - Edges: 1 + - Min Dummy Atoms: 10 + - Max Dummy Atoms: 10 + - Mean Dummy Atoms: 10.0 + - Median Dummy Atoms: 10.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.12 Hours +- Average Time Per Edge: 0.12 Hours +- Total Nanoseconds Simulated: 102.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/mcs_docking_set/hne_negative_1/ddg_results.csv b/summaries/2026_june_08/mcs_docking_set/hne_negative_1/ddg_results.csv new file mode 100644 index 0000000..aabdd2a --- /dev/null +++ b/summaries/2026_june_08/mcs_docking_set/hne_negative_1/ddg_results.csv @@ -0,0 +1,2 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +16,19,-9.463846580125736,0.052465267448811366,-10.110237787583289,0.052212005358210835,0.3026,0.6463912074575527,0.07401822607980511,0.6463912074575529,0.05692824904834691 diff --git a/summaries/2026_june_08/mcs_docking_set/hne_negative_1/dg_comparison_plot.png b/summaries/2026_june_08/mcs_docking_set/hne_negative_1/dg_comparison_plot.png new file mode 100644 index 0000000000000000000000000000000000000000..3a2d88bebdee33d15736c2c3decf4413be76f398 GIT binary patch literal 61996 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+++ b/summaries/2026_june_08/mcs_docking_set/hne_negative_1/dg_results.csv @@ -0,0 +1,3 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +16,CCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(C#N)cc1,-12.010495603728776,0.040254350943162674,-11.8386 +19,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N(CC(=O)[O-])[C@@H]1c1ccc(C#N)cc1,-11.364104396271223,0.040254350943162764,-11.536 diff --git a/summaries/2026_june_08/mcs_docking_set/hne_neutral/README.md b/summaries/2026_june_08/mcs_docking_set/hne_neutral/README.md new file mode 100644 index 0000000..219d487 --- /dev/null +++ b/summaries/2026_june_08/mcs_docking_set/hne_neutral/README.md @@ -0,0 +1,40 @@ +# Hne Map Charge 0 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.69 +- RMSE: 0.84 +- R²: 0.82 +- Kendall 𝜏: 0.76 +- Spearman ρ: 0.88 + +## System Details +- Ligands: 14 +- Host Atoms: 3804 +- Map Details: + - Edges: 24 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 25 + - Mean Dummy Atoms: 8.2 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.62 Hours +- Average Time Per Edge: 0.11 Hours +- Total Nanoseconds Simulated: 3078.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/mcs_docking_set/hne_neutral/ddg_results.csv b/summaries/2026_june_08/mcs_docking_set/hne_neutral/ddg_results.csv new file mode 100644 index 0000000..4a5f8d3 --- /dev/null +++ b/summaries/2026_june_08/mcs_docking_set/hne_neutral/ddg_results.csv 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a/summaries/2026_june_08/mcs_docking_set/renin/dg_results.csv b/summaries/2026_june_08/mcs_docking_set/renin/dg_results.csv new file mode 100644 index 0000000..c471fc1 --- /dev/null +++ b/summaries/2026_june_08/mcs_docking_set/renin/dg_results.csv @@ -0,0 +1,30 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +b1a2m,O=C(c1c(Cc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-9.263974428064298,0.0486146446104895,-9.60566 +b1i2c,O=C(c1c(Oc2cccc(C(F)(F)F)c2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-6.721344954932624,0.06560430291594357,-6.88372 +b1i2a,O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-9.860021382072748,0.03903671264272152,-8.69953 +b1i2h,O=C(c1c(Oc2cccc(F)c2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-10.588417186895732,0.04102211021136991,-9.82353 +b1i1,O=C(c1c(N2CCCCC2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-5.883930258087986,0.08091303089657195,-7.39449 +b1i2e,Cc1ccccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-11.29697074527295,0.047224801712460865,-10.4744 +b1i2j,Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-11.518024946096638,0.060038045415091515,-11.3246 +b1i2k,Cc1cccc(F)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-10.761168948363999,0.05752593817408117,-10.6355 +b1i2d,COc1ccccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-10.371870766520601,0.050702146875784754,-8.41399 +b1i2g,Cc1cccc(Oc2c(C(=O)N3CC[NH2+]CC3)c3ccccc3n2-c2ccccc2)c1,-9.60552142574765,0.04780864817788706,-8.338 +b1i4b,O=C(c1c(Oc2ccccc2)n(-c2ccc(F)cc2)c2ccccc12)N1CC[NH2+]CC1,-9.683375801105893,0.04774509017996362,-8.39094 +b1i4a,O=C(c1c(Oc2ccccc2)n(-c2ccccn2)c2ccccc12)N1CC[NH2+]CC1,-7.846595864378557,0.04780466308384654,-7.23542 +b1i5a,COc1ccc2c(C(=O)N3CC[NH2+]CC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1,-13.953447576503354,0.06486135572403672,-10.3953 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b/summaries/2026_june_08/merck/cdk8/README.md new file mode 100644 index 0000000..48cc33f --- /dev/null +++ b/summaries/2026_june_08/merck/cdk8/README.md @@ -0,0 +1,40 @@ +# Cdk8 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.89 +- RMSE: 2.16 +- R²: 0.73 +- Kendall 𝜏: 0.68 +- Spearman ρ: 0.86 + +## System Details +- Ligands: 32 +- Host Atoms: 11038 +- Map Details: + - Edges: 57 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 20 + - Mean Dummy Atoms: 10.7 + - Median Dummy Atoms: 10.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 1 +- Batch Mode: True +- Total Wallclock Time: 20.08 Hours +- Average Time Per Edge: 0.35 Hours +- Total Nanoseconds Simulated: 8548.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/cdk8/ddg_results.csv b/summaries/2026_june_08/merck/cdk8/ddg_results.csv new file mode 100644 index 0000000..3e194a5 --- /dev/null +++ b/summaries/2026_june_08/merck/cdk8/ddg_results.csv @@ -0,0 +1,58 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +13,42-flipped,14.391929296007191,0.07250230834254534,17.920537914366662,0.07379189302730459,-0.24160000000000004,-3.52860861835947,0.10344964084785738,-3.0035902723225156,0.10694024664990968 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+38,Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCC(F)(F)C5)cc34)cc2)cn1,-14.235946053631274,0.071820285544891,-11.3918 +41,Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCCCC5)cc34)cc2)cn1,-12.769579961792623,0.08072423967196973,-11.2832 +39,Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCOCC5)cc34)cc2)cn1,-13.415647306305356,0.08553369569982618,-11.5248 +40,Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CCNCC5)cc34)cc2)cn1,-12.86957934360441,0.08433708193112076,-11.1913 +43,Cn1ncc2cc(Cc3n[nH]c4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21,-11.281815958711697,0.07997124467589635,-11.938 diff --git a/summaries/2026_june_08/merck/cmet_neutral/README.md b/summaries/2026_june_08/merck/cmet_neutral/README.md new file mode 100644 index 0000000..33e3a38 --- /dev/null +++ b/summaries/2026_june_08/merck/cmet_neutral/README.md @@ -0,0 +1,40 @@ +# Cmet Map Charge 0 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.15 +- RMSE: 1.46 +- R²: 0.82 +- Kendall 𝜏: 0.66 +- Spearman ρ: 0.78 + +## System Details +- Ligands: 12 +- Host Atoms: 4977 +- Map Details: + - Edges: 19 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 36 + - Mean Dummy Atoms: 9.8 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.31 Hours +- Average Time Per Edge: 0.12 Hours +- Total Nanoseconds Simulated: 2438.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/cmet_neutral/ddg_results.csv b/summaries/2026_june_08/merck/cmet_neutral/ddg_results.csv new file mode 100644 index 0000000..f6dc5eb --- 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a/summaries/2026_june_08/merck/cmet_positive_1/README.md b/summaries/2026_june_08/merck/cmet_positive_1/README.md new file mode 100644 index 0000000..eb91714 --- /dev/null +++ b/summaries/2026_june_08/merck/cmet_positive_1/README.md @@ -0,0 +1,40 @@ +# Cmet Map Charge 1 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.31 +- RMSE: 1.74 +- R²: 0.38 +- Kendall 𝜏: 0.58 +- Spearman ρ: 0.67 + +## System Details +- Ligands: 12 +- Host Atoms: 4977 +- Map Details: + - Edges: 20 + - Min Dummy Atoms: 2 + - Max Dummy Atoms: 52 + - Mean Dummy Atoms: 19.8 + - Median Dummy Atoms: 16.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 3.17 Hours +- Average Time Per Edge: 0.16 Hours +- Total Nanoseconds Simulated: 3300.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/cmet_positive_1/ddg_results.csv b/summaries/2026_june_08/merck/cmet_positive_1/ddg_results.csv new file mode 100644 index 0000000..63d81a2 --- /dev/null +++ b/summaries/2026_june_08/merck/cmet_positive_1/ddg_results.csv @@ -0,0 +1,21 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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z6!0`DF3G(`T4USx3(fOT@ZPxVD4=$tk<9b@LIsv|7IP?2C*Q?i1CdB8Q3(qQ);p+3 zS=LX^rQDU5msi1J<#`!M;2!iP>4Q5XzMfQ(1IhdJFaIx`nQZ3( literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/merck/cmet_positive_1/dg_results.csv b/summaries/2026_june_08/merck/cmet_positive_1/dg_results.csv new file mode 100644 index 0000000..7e70c97 --- /dev/null +++ b/summaries/2026_june_08/merck/cmet_positive_1/dg_results.csv @@ -0,0 +1,13 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +CHEMBL3402741_400,CC[NH+](CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(OC)c(OC)c3)CSC2=O)c1,-12.01800093190225,0.06415282502298715,-8.72837 +CHEMBL3402763_90,CC[NH+](CC)CCCOC(=O)Nc1cccc(CN2N=C(c3ccc(Cl)cc3)CSC2=O)c1,-9.507982558027056,0.07932724186218947,-9.61215 +CHEMBL3402764_90,C[NH+](C)CCCOC(=O)Nc1cccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)c1,-6.760696381086136,0.05654407275820305,-9.61215 +CHEMBL3402742_23,C[NH+](C)CCCOC(=O)Nc1cccc(CN2N=C(c3cc(F)cc(F)c3)CSC2=O)c1,-9.756405404485903,0.06347249299609417,-10.4205 +CHEMBL3402756_2.7 redocked,C[NH+](C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1,-11.755911732946101,0.049418854865483745,-11.6897 +CHEMBL3402757_6.5 redocked,C[NH+](C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(F)c4)ccc3=O)c2)nc1,-11.292579948730243,0.06211889316469884,-11.1692 +CHEMBL3402743_42,C[NH+](C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1,-8.370253929214918,0.06681342981643368,-10.0637 +CHEMBL3402765_11-charged-pKa-8.1,O=C(Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1)OCCC[NH+]1CCOCC1,-8.33728216531312,0.07350038314486756,-10.8575 +CHEMBL3402758_10 redocked,C[NH+](C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccnc4)ccc3=O)c2)nc1,-10.993839122120688,0.05171751380643491,-10.914 +CHEMBL3402759_5.7 redocked,COc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCC[NH+](C)C)cn4)c3)n2)c1,-12.136492728591493,0.05886805924036434,-11.247 +CHEMBL3402760_1 redocked,C[NH+](C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1,-13.232921523584901,0.0683681738446152,-12.2782 +CHEMBL3402762_1 redocked,C[N@H+]1CC[C@H](COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,-14.708303573997174,0.06686905928265165,-12.2782 diff --git a/summaries/2026_june_08/merck/eg5_neutral/README.md b/summaries/2026_june_08/merck/eg5_neutral/README.md new file mode 100644 index 0000000..e520ef6 --- /dev/null +++ b/summaries/2026_june_08/merck/eg5_neutral/README.md @@ -0,0 +1,40 @@ +# Eg5 Map Charge 0 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.88 +- RMSE: 1.09 +- R²: 0.72 +- Kendall 𝜏: 0.54 +- Spearman ρ: 0.74 + +## System Details +- Ligands: 9 +- Host Atoms: 5906 +- Map Details: + - Edges: 15 + - Min Dummy Atoms: 2 + - Max Dummy Atoms: 27 + - Mean Dummy Atoms: 11.9 + - Median Dummy Atoms: 8.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.83 Hours +- Average Time Per Edge: 0.12 Hours +- Total Nanoseconds Simulated: 1848.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/eg5_neutral/ddg_results.csv b/summaries/2026_june_08/merck/eg5_neutral/ddg_results.csv new file mode 100644 index 0000000..652f02d --- /dev/null +++ b/summaries/2026_june_08/merck/eg5_neutral/ddg_results.csv @@ -0,0 +1,16 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 5.08 Hours +- Average Time Per Edge: 0.16 Hours +- Total Nanoseconds Simulated: 5056.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/eg5_positive_1/ddg_results.csv b/summaries/2026_june_08/merck/eg5_positive_1/ddg_results.csv new file mode 100644 index 0000000..a63eb0c --- /dev/null +++ b/summaries/2026_june_08/merck/eg5_positive_1/ddg_results.csv @@ -0,0 +1,32 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err 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+10,CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)cn2)CC1,-8.484906427838224,0.0468402371129946,-7.15428 +Example 30,CC1([NH3+])CCN(c2nnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,-10.358143996206563,0.03803948621313959,-9.1571 +Example 23,CC1([NH3+])CCN(c2nc(N)c(-c3cccc(Cl)c3Cl)nc2Cl)CC1,-8.571250546044023,0.05181143638218892,-8.74034 +11,CNc1nc(N2CCC(C)([NH3+])CC2)cnc1-c1cccc(Cl)c1Cl,-6.5769587927608235,0.040396140501214775,-6.35409 +3,C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3)c(N)n2)C[C@H](C)[NH2+]1,-8.067642304074383,0.0798390239760948,-5.46294 +6,Nc1nc(N2CCC([NH3+])CC2)ncc1-c1cccc(Cl)c1Cl,-7.317750836744999,0.05826310120220874,-8.03004 +Example 27,C[C@@H]1CN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)[NH2+]1,-7.03616361251452,0.08374289613185723,-8.51853 +4,C[C@@H]1CN(c2ncc(-c3ccc(Cl)c(Cl)c3)c(N)n2)C[C@H](C)[NH2+]1,-8.498057228761857,0.08063943336731927,-5.82207 +SHP836-2,C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)[NH2+]1,-6.961238791693761,0.0749138186971628,-6.71321 +7,C[NH+](C)C1CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,-7.720016883331791,0.06343690662509816,-7.07647 +Example 14,Nc1nc(N2CC[C@@H](C[NH3+])C2)cnc1-c1cccc(Cl)c1Cl,-13.462810811177953,0.07749345860259102,-9.77823 +Example 9,Nc1nc(N2CCC(C[NH3+])CC2)cnc1-c1cccc(Cl)c1Cl,-13.82138715204395,0.060416360207689965,-8.7941 +Example 1,CC1([NH3+])CCN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,-7.289957863826845,0.03862433433517719,-8.98818 +Example 3,CC1([NH3+])CCN(c2ncc(-c3ccc(Cl)s3)c(N)n2)CC1,-7.879888573670828,0.05769438075037448,-8.21587 +Example 4,Cc1ccc(-c2cnc(N3CCC(C)([NH3+])CC3)nc2N)s1,-7.755922114606873,0.061645675356705565,-8.20109 +Example 5,COc1cc(Cl)c(Cl)c(-c2cnc(N3CCC(C)([NH3+])CC3)nc2N)c1,-5.972820766542368,0.0509956903566441,-7.56309 +Example 8,CC1(C[NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,-13.252706146125504,0.04501596716020785,-9.71233 +Example 22,CC1([NH3+])CCN(c2nc(N)c(-c3cccc(Cl)c3Cl)nc2Br)CC1,-7.395574680297757,0.06254055997852245,-9.23883 +Example 24,Cc1nc(-c2cccc(Cl)c2Cl)c(N)nc1N1CCC(C)([NH3+])CC1,-6.67844647001791,0.0616346601876711,-9.07722 +Example 26,CC1([NH3+])CCN(c2nc(N)c(-c3cccc(Cl)c3Cl)nc2C(N)=O)CC1,-6.521282950043316,0.0614661157497112,-8.95905 +Example 6,CC1([NH3+])CCN(c2ncc(-c3cc(O)cc(Cl)c3Cl)c(N)n2)CC1,-6.961164551387117,0.05848867558938648,-9.06926 +Example 25,CC1([NH3+])CCN(c2nc(N)c(-c3cccc(Cl)c3Cl)nc2C#N)CC1,-5.861937881529606,0.061806347671040866,-8.86991 +Example 29,CC1([NH3+])CCN(c2cnc(C3=CCCCC3)c(N)n2)CC1,-7.9159854860598236,0.06642509797781852,-7.62278 +Example 28,CC1([NH3+])CCN(c2cnc(-c3cccc4cc[nH]c34)c(N)n2)CC1,-8.58144397165343,0.06795710774593401,-8.45735 +Example 2,Cc1cccc(-c2cnc(N3CCC(C)([NH3+])CC3)nc2N)c1Cl,-5.75339231311472,0.045874014211891086,-8.27622 +SHP099-1 Example 7,CC1([NH3+])CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,-8.908378847931042,0.04841201100535218,-9.75265 diff --git a/summaries/2026_june_08/merck/syk_negative_1/README.md b/summaries/2026_june_08/merck/syk_negative_1/README.md new file mode 100644 index 0000000..2d4456a --- /dev/null +++ b/summaries/2026_june_08/merck/syk_negative_1/README.md @@ -0,0 +1,40 @@ +# Syk Map Charge -1 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.85 +- RMSE: 1.18 +- R²: 0.71 +- Kendall 𝜏: 0.07 +- Spearman ρ: 0.09 + +## System Details +- Ligands: 6 +- Host Atoms: 4558 +- Map Details: + - Edges: 9 + - Min Dummy Atoms: 4 + - Max Dummy Atoms: 25 + - Mean Dummy Atoms: 13.3 + - Median Dummy Atoms: 11.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.67 Hours +- Average Time Per Edge: 0.19 Hours +- Total Nanoseconds Simulated: 1644.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/syk_negative_1/ddg_results.csv b/summaries/2026_june_08/merck/syk_negative_1/ddg_results.csv new file mode 100644 index 0000000..7c7fe95 --- /dev/null +++ b/summaries/2026_june_08/merck/syk_negative_1/ddg_results.csv @@ -0,0 +1,10 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +CHEMBL3264995,CHEMBL3265001,17.91040952181405,0.0658659804622151,18.12910514829654,0.06687736142621659,0.3435000000000006,-0.2186956264824875,0.09386644157302282,0.014391417872994694,0.07246448820664571 +CHEMBL3264997,CHEMBL3264995,1.5667729796736671,0.07222486222013268,1.4559005946173653,0.07062439217771481,-1.3985000000000003,0.11087238505630181,0.10101601602314761,0.27402551877263015,0.07114984845662155 +CHEMBL3264997,CHEMBL3265001,11.109171729512264,0.07260855935799403,10.361531198356046,0.07241529149918965,-1.0549999999999997,0.7476405311562169,0.10254743943636989,0.28841693664562484,0.07339767368209323 +CHEMBL3265001,redocked CHEMBL3265000 ground state,-33.679820666508164,0.0765164578485521,-33.93289098654834,0.07437114454595499,0.22690000000000055,0.2530703200401683,0.10670443038020765,0.057065883116456106,0.0786478386798168 +docked CHEMBL3264994,CHEMBL3264995,-11.257462626331616,0.07839452456359755,-6.3415368043493086,0.07607004896751755,-2.5765400000000014,-4.915925821982308,0.10923531403109993,-4.791046530640536,0.07768642451193468 +docked CHEMBL3264994,redocked CHEMBL3265000 ground state,-26.589534340196405,0.09034826332731835,-21.852355456404222,0.08819149244897935,-2.0061400000000003,-4.737178883792182,0.12625588313675068,-4.719589229651085,0.08348389683887497 +docked CHEMBL3264998,CHEMBL3264997,-0.5764859228460872,0.0739155469601203,-0.6561687087113763,0.07366988846577045,0.729099999999999,0.07968278586528911,0.10435880676288325,-0.22177744370429586,0.0746431221429499 +docked CHEMBL3264998,docked CHEMBL3264994,10.286517202114252,0.0866425236468669,5.6168597649096945,0.08661310231769813,1.90714,4.669657437204557,0.12251022976467695,4.84329460570887,0.08089793137834646 +docked CHEMBL3264998,redocked CHEMBL3265000 ground state,-22.52570338011844,0.08061414410183394,-22.4462337610113,0.07817971466433497,-0.0990000000000002,-0.0794696191071409,0.11229740876025628,0.12370537605778509,0.07981140087926528 diff --git a/summaries/2026_june_08/merck/syk_negative_1/dg_comparison_plot.png b/summaries/2026_june_08/merck/syk_negative_1/dg_comparison_plot.png new file mode 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performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.19 +- RMSE: 1.45 +- R²: 0.03 +- Kendall 𝜏: 0.03 +- Spearman ρ: 0.01 + +## System Details +- Ligands: 40 +- Host Atoms: 4558 +- Map Details: + - Edges: 66 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 42 + - Mean Dummy Atoms: 10.0 + - Median Dummy Atoms: 7.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 8.32 Hours +- Average Time Per Edge: 0.13 Hours +- Total Nanoseconds Simulated: 8486.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/syk_neutral/ddg_results.csv b/summaries/2026_june_08/merck/syk_neutral/ddg_results.csv new file mode 100644 index 0000000..ffd00ba --- /dev/null +++ b/summaries/2026_june_08/merck/syk_neutral/ddg_results.csv @@ -0,0 +1,67 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +CHEMBL3259820,CHEMBL3265015 flip,8.451559115922286,0.05912160544068309,6.413921889280419,0.05832704303892531,1.0983799999999988,2.0376372266418668,0.08305063623807137,2.539489357280516,0.08036683971123512 +CHEMBL3259820,intermediate_1,26.995933125826806,0.08993563052470228,27.38039060409911,0.08819185113137443,,-0.38445747827229965,0.12596118546542134,-0.7963624627741694,0.09009790579559607 +CHEMBL3264996,CHEMBL3265003 tautomer 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/dev/null +++ b/summaries/2026_june_08/merck/tnks2_neutral/README.md @@ -0,0 +1,40 @@ +# Tnks2 Map Charge 0 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.57 +- RMSE: 0.80 +- R²: 0.60 +- Kendall 𝜏: 0.55 +- Spearman ρ: 0.73 + +## System Details +- Ligands: 21 +- Host Atoms: 4097 +- Map Details: + - Edges: 33 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 14 + - Mean Dummy Atoms: 4.5 + - Median Dummy Atoms: 3.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.36 Hours +- Average Time Per Edge: 0.07 Hours +- Total Nanoseconds Simulated: 2700.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/tnks2_neutral/ddg_results.csv b/summaries/2026_june_08/merck/tnks2_neutral/ddg_results.csv new file mode 100644 index 0000000..994df24 --- /dev/null +++ b/summaries/2026_june_08/merck/tnks2_neutral/ddg_results.csv @@ -0,0 +1,34 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +1a,1b,-0.9873124969343665,0.049290091660935086,1.0730631609660344,0.0506467224145034,-1.3866099999999992,-2.0603756579004013,0.07067250969984824,-2.2450517996135204,0.07473747925642371 +1a,3a,4.801728424110412,0.05492218883154506,9.57770450408994,0.056475226960295256,-2.4459399999999984,-4.775976079979527,0.07877752272231435,-4.6649116832670625,0.07578110037390047 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(kcal/mol) +1a,O=c1[nH]c(-c2ccccc2)nc2ccccc12,-6.469639172316706,0.05358830762590543,-8.55056 +1b,COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-8.714690971930226,0.052095912425023226,-9.93717 +3a,CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-11.134550855583768,0.0535823521289473,-10.9965 +5a,CC(C)(O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-10.536911087868742,0.047740013725601264,-10.7585 +5b,CC(C)(O)c1ccc(-c2nc3cccc(F)c3c(=O)[nH]2)cc1,-11.293077117775859,0.048435030329844864,-10.4744 +3b,CC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-11.6850364754151,0.04866018192073793,-11.5193 +5d,CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-10.850798518228476,0.04690425595146824,-10.8851 +7,CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)nc1,-8.509595210664612,0.048090325032920184,-8.39681 +5c,CC(C)(O)c1ccc(-c2nc3cccc(Cl)c3c(=O)[nH]2)cc1,-10.577713931669813,0.05028085733146007,-9.96041 +5j,CC(C)(O)c1ccc(-c2nc3ccc(F)c(F)c3c(=O)[nH]2)cc1,-11.63826294186619,0.04287540277147627,-11.0844 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+5o_adjust,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc12,-11.91702587979331,0.05233081062895989,-12.038 diff --git a/summaries/2026_june_08/merck/tnks2_positive_1/README.md b/summaries/2026_june_08/merck/tnks2_positive_1/README.md new file mode 100644 index 0000000..8e3234d --- /dev/null +++ b/summaries/2026_june_08/merck/tnks2_positive_1/README.md @@ -0,0 +1,40 @@ +# Tnks2 Map Charge 1 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.60 +- RMSE: 0.68 +- R²: 0.45 +- Kendall 𝜏: 0.47 +- Spearman ρ: 0.66 + +## System Details +- Ligands: 6 +- Host Atoms: 4097 +- Map Details: + - Edges: 9 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 8 + - Mean Dummy Atoms: 4.3 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.75 Hours +- Average Time Per Edge: 0.08 Hours +- Total Nanoseconds Simulated: 826.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/tnks2_positive_1/ddg_results.csv b/summaries/2026_june_08/merck/tnks2_positive_1/ddg_results.csv new file mode 100644 index 0000000..c09140c --- /dev/null +++ b/summaries/2026_june_08/merck/tnks2_positive_1/ddg_results.csv @@ -0,0 +1,10 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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+8a,C[NH+]1CCN(c2ccc(-c3nc4ccc(F)cc4c(=O)[nH]3)cc2)CC1,-10.486966532391342,0.033786275852929766,-10.806 +8c_adjust,O=c1[nH]c(-c2ccc(C3CC[NH2+]CC3)cc2)nc2c(F)cc(F)cc12,-10.989766880775997,0.03431417097523966,-10.123 +8d,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C4CC[NH2+]CC4)cc3)nc12,-11.701813732529093,0.03291405207509012,-12.4895 +8e,C[N@H+]1CC[C@H](c2ccc(-c3nc4c(F)cc(F)cc4c(=O)[nH]3)cc2)CC1,-11.174706552797327,0.03345093433860846,-10.2436 +8f,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc([C@H]4CC[N@H+](C)CC4)cc3)nc12,-11.793396292463816,0.032787825763219335,-11.8111 diff --git a/summaries/2026_june_08/miscellaneous_set/btk/README.md b/summaries/2026_june_08/miscellaneous_set/btk/README.md new file mode 100644 index 0000000..c553836 --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/btk/README.md @@ -0,0 +1,40 @@ +# Btk Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.80 +- RMSE: 2.19 +- R²: 0.71 +- Kendall 𝜏: 0.60 +- Spearman ρ: 0.71 + +## System Details +- Ligands: 6 +- Host Atoms: 5400 +- Map Details: + - Edges: 10 + - Min Dummy Atoms: 5 + - Max Dummy Atoms: 15 + - Mean Dummy Atoms: 10.9 + - Median Dummy Atoms: 11.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.37 Hours +- Average Time Per Edge: 0.14 Hours +- Total Nanoseconds Simulated: 1503.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/miscellaneous_set/btk/ddg_results.csv b/summaries/2026_june_08/miscellaneous_set/btk/ddg_results.csv new file mode 100644 index 0000000..abaf1eb --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/btk/ddg_results.csv @@ -0,0 +1,11 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +10,11,-0.5640968024740275,0.043416627672772226,2.244802628594217,0.046540821799905284,-0.6547000000000001,-2.8088994310682445,0.06364787233118378,-2.519394867185328,0.05397647524984041 +2,10,13.849858606379483,0.06676429730770382,18.937103359285434,0.06631164944620367,-3.182170000000002,-5.087244752905951,0.09409944870862778,-5.443405679034528,0.05307730841366308 +2,7,8.780870787462765,0.06059638792153565,7.8451436705948705,0.06018393419792877,-1.3966800000000008,0.9357271168678938,0.0854050827801124,1.52664163749008,0.06369818568379376 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a/summaries/2026_june_08/miscellaneous_set/btk/dg_results.csv b/summaries/2026_june_08/miscellaneous_set/btk/dg_results.csv new file mode 100644 index 0000000..db5ffdd --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/btk/dg_results.csv @@ -0,0 +1,7 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +10,NC(=O)c1nnc2c(-c3ccc4cn[nH]c4c3)cccc2c1N,-12.318119946258912,0.02968551956669797,-10.8701 +11,Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12,-14.83751481344424,0.045080259631592914,-11.5248 +2,NC(=O)c1nnc2ccccc2c1N,-6.874714267224384,0.04399966586798474,-7.687929999999999 +7,Cn1cc(-c2cccc3c(N)c(C(N)=O)nnc23)cn1,-5.348072629734304,0.04605961639997415,-9.08461 +8,Cc1ccncc1-c1cccc2c(N)c(C(N)=O)nnc12,-8.743577080063936,0.04706157703359694,-9.60639 +9 flip,NC(=O)c1nnc2c(-c3ccc4cc[nH]c4c3)cccc2c1N,-8.982741263274221,0.051710820869520245,-8.33091 diff --git a/summaries/2026_june_08/miscellaneous_set/cdk8/README.md b/summaries/2026_june_08/miscellaneous_set/cdk8/README.md new file mode 100644 index 0000000..f7c135b --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/cdk8/README.md @@ -0,0 +1,40 @@ +# Cdk8 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.55 +- RMSE: 1.82 +- R²: 0.01 +- Kendall 𝜏: 0.11 +- Spearman ρ: 0.14 + +## System Details +- Ligands: 10 +- Host Atoms: 11038 +- Map Details: + - Edges: 16 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 9 + - Mean Dummy Atoms: 4.9 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 1 +- Batch Mode: True +- Total Wallclock Time: 3.37 Hours +- Average Time Per Edge: 0.21 Hours +- Total Nanoseconds Simulated: 1518.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/miscellaneous_set/cdk8/ddg_results.csv b/summaries/2026_june_08/miscellaneous_set/cdk8/ddg_results.csv new file mode 100644 index 0000000..4a1b642 --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/cdk8/ddg_results.csv @@ -0,0 +1,17 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +12,14,-5.881134793189315,0.03736163528138732,-6.384357781069106,0.038183141946127194,-1.1986399999999993,0.5032229878797909,0.05342138260825438,0.6970636406412432,0.04980321504179454 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+62_flip,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3nonc3c2)c2nccnc2c1,-7.34722976866396,0.07574595249570588,-7.691739999999999 +54,CC(C)n1ccc2ccc(-c3cc(Nc4cnccc4S(C)(=O)=O)cc4nccnc34)cc21,-8.471651276976157,0.05953593109727765,-8.17959 +56,Cc1cc(-c2cc(Nc3cnccc3S(C)(=O)=O)cc3nccnc23)cc2c1ccn2C,-10.391469760356912,0.0549305919704158,-10.5657 +58,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3c(c2)CCO3)c2nccnc2c1,-9.140399836815984,0.06342999630252946,-9.13315 +39,CS(=O)(=O)c1ccncc1Nc1cc(-c2cccc(N)c2)c2nccnc2c1,-6.577914407399431,0.06579634448782502,-7.1975 +59,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3c(c2)OCCO3)c2nccnc2c1,-9.200533788980996,0.07724891211597422,-8.11517 +65,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3scnc3c2)c2nccnc2c1,-8.9204776779062,0.047253785879948954,-9.4879 +67,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3sc(N)nc3c2)c2nccnc2c1,-10.980536092558122,0.06136008893789654,-10.2436 +68,CS(=O)(=O)c1ccncc1Nc1cc(-c2ccc3sc(N)cc3c2)c2nccnc2c1,-10.113402566818056,0.0581795125408887,-9.77823 diff --git a/summaries/2026_june_08/merck/shp2/README.md b/summaries/2026_june_08/merck/shp2/README.md new file mode 100644 index 0000000..791627e --- /dev/null +++ b/summaries/2026_june_08/merck/shp2/README.md @@ -0,0 +1,40 @@ +# Shp2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.66 +- RMSE: 2.09 +- R²: 0.11 +- Kendall 𝜏: 0.16 +- Spearman ρ: 0.23 + +## System Details +- Ligands: 26 +- Host Atoms: 8422 +- Map Details: + - Edges: 46 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 27 + - Mean Dummy Atoms: 7.8 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 7.27 Hours +- Average Time Per Edge: 0.16 Hours +- Total Nanoseconds Simulated: 5538.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/merck/shp2/ddg_results.csv b/summaries/2026_june_08/merck/shp2/ddg_results.csv new file mode 100644 index 0000000..e1cf36a --- /dev/null +++ b/summaries/2026_june_08/merck/shp2/ddg_results.csv @@ -0,0 +1,47 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +10,Example 30,-57.65668753122689,0.05263622757532317,-55.68988989832762,0.05256411221959692,-2.00282,-1.966797632899268,0.07438789113018053,-1.8732375683683387,0.060340784915024044 +10,Example 23,-15.654949124458112,0.0557597077546939,-16.0077160523306,0.05752718418186163,-1.5860599999999998,0.3527669278724868,0.08011567842053578,-0.08634411820579935,0.06984577834620476 +11,10,7.185608871130357,0.05379044181366166,8.791250303975637,0.05455274353709515,-0.8001899999999997,-1.6056414328452788,0.0766120973341221,-1.9079476350774005,0.061853504186872396 +11,Example 30,-51.177631419052794,0.05375193956816121,-46.753723883806046,0.05395241393768586,-2.8030099999999996,-4.423907535246752,0.07615861065593735,-3.781185203445739,0.05548739207021287 +3,6,-11.317418669826017,0.07457043165418602,-12.034193616735157,0.07174097826555483,-2.5671,0.7167749469091406,0.10347713389725499,0.7498914673293839,0.09883753695410594 +3,Example 27,91.73137145173934,0.054879500715759075,90.39185920155897,0.05461069864714607,-3.0555900000000005,1.3395122501803587,0.0774214957588679,1.0314786915598626,0.11570281933473561 +4,3,0.7263858350875839,0.04468914748938816,0.3863874859813798,0.04358896163453213,0.3591300000000004,0.33999834910620413,0.06242689708535098,0.430414924687474,0.11347681685374227 +4,SHP836-2,0.0161891044255967,0.052924230292907624,-1.6399868926676804,0.051889188399560825,-0.89114,1.6561759970932772,0.07411789274434236,1.5368184370680957,0.11006724510767817 +4,Example 27,92.02834655137949,0.05931095012356648,90.55606784821968,0.05940741011495858,-2.69646,1.4722787031597981,0.08394658528568671,1.4618936162473366,0.11625657343287456 +7,6,-32.8806535422596,0.05780059154645837,-33.28311102613633,0.05405493929848495,-0.95357,0.4024574838767285,0.07913813774460078,0.4022660465867922,0.0861326307728972 +Example 14,6,-76.39859341584682,0.08194463632070621,-83.37624217458334,0.08210344280975024,1.748190000000001,6.977648758736525,0.11599956354636311,6.145059974432954,0.09695269510379949 +Example 14,Example 27,21.21496597840171,0.07963772461868115,15.474859075015848,0.08151646208958174,1.2597000000000005,5.740106903385862,0.11396096162301858,6.426647198663432,0.11409692712226091 +Example 14,Example 9,-1.7730325853063205,0.0803092507334716,-1.3008299199542384,0.07847661902245874,0.9841300000000004,-0.47220266535208216,0.11228604315126499,-0.3585763408659979,0.09826175607496963 +Example 1,6,-9.016482250082131,0.06084067504056465,-8.925735216487407,0.057098868519135516,0.9581400000000002,-0.09074703359472462,0.08343781232485133,-0.027792972918153858,0.06990299109862443 +Example 1,7,23.83702099290932,0.06948635541142255,24.183703369221938,0.0673756585693314,1.9117100000000002,-0.34668237631262094,0.09678756612299771,-0.43005901950494607,0.07427031927356291 +Example 1,Example 3,-5.3612329536826495,0.07233604129188723,-5.496146647114316,0.07226658415633733,0.7723099999999992,0.1349136934316665,0.10224950882721441,-0.5899307098439834,0.06942968221880846 +Example 1,Example 4,-5.851008271006126,0.07371155589606504,-5.089166647643858,0.07311384466806747,0.7870899999999992,-0.761841623362268,0.10382209665945405,-0.46596425078002834,0.07274632975635185 +Example 1,Example 5,4.466010820544556,0.05170736381692621,3.150104951958309,0.04991278080118052,1.42509,1.3159058685862466,0.07186749724460055,1.3171370972844771,0.063971865986434 +Example 1,Example 8,74.3604847430785,0.0631935275375114,80.75470745344987,0.06334946077019572,-0.7241499999999998,-6.394222710371365,0.08947947307907428,-5.9627482822986595,0.059315061343679476 +Example 22,Example 24,-2.067233010190145,0.04471517620235545,-2.774909840094895,0.04268781785659192,0.1616099999999996,0.7076768299047497,0.06181987363433592,0.7171282102798466,0.08780747678231537 +Example 22,Example 26,3.597057498327615,0.052428968840609005,2.7769290982393273,0.05189440912573339,0.2797800000000006,0.8201284000882881,0.07376873641454454,0.8742917302544404,0.08768925263556566 +Example 22,Example 6,-95.97343176170162,0.06298163649465538,-96.50266509873647,0.06053263798609238,0.16957000000000022,0.5292333370348603,0.08735494718160054,0.43441012891063924,0.08562853972028052 +Example 24,Example 23,2.2593154479418667,0.04321422416694775,4.356725164161207,0.03689168736183915,0.33688000000000073,-2.0974097162193406,0.05681958963909273,-1.8928040760261133,0.08051867035933528 +Example 24,Example 25,8.505814865411317,0.04617728529408304,7.469681332762323,0.03839057308890395,0.20730999999999966,1.0361335326489938,0.06005145942627552,0.8165085884883041,0.08728605815869604 +Example 25,Example 23,-5.753654663291257,0.04728752998470878,-3.0896376239705456,0.04439792526454918,0.12957000000000107,-2.664017039320711,0.06486359733973461,-2.7093126645144174,0.08065016771476169 +Example 26,Example 23,-3.155024977257744,0.04817920429823821,-1.2922835053104735,0.0483535906946942,0.21870999999999974,-1.8627414719472708,0.06825910532582004,-2.049967596000707,0.08038972773521816 +Example 26,Example 25,-0.6750421662161935,0.05943994561118029,-0.9872522693259487,0.058229726087552905,0.08913999999999866,0.3122101031097552,0.08320942335151416,0.6593450685137103,0.0871671268184886 +Example 29,Example 28,10.177447148810813,0.07687507563338365,10.408309833836675,0.07576624846046134,-0.8345700000000003,-0.23086268502586144,0.10793656312580469,-0.6654584855936063,0.09502874372817562 +Example 29,Example 30,-44.79325096956754,0.07230638627436321,-42.097118394837416,0.07123384987482836,-1.5343200000000001,-2.6961325747301212,0.10150110769862074,-2.442158510146739,0.07654603943198124 +Example 2,Example 1,-2.0253714234841564,0.03725564343967952,-0.4582055148514811,0.0328905792106549,-0.7119599999999995,-1.567165908632675,0.04969681246233906,-1.5365655507121252,0.05996886177632799 +Example 2,Example 30,48.04516065708013,0.04611629065462938,52.50944044567597,0.04672503745236841,-0.8808799999999994,-4.464279788595839,0.06565014385869607,-4.604751683091843,0.059593856153738044 +Example 2,Example 4,-7.80052767682755,0.07392564638149403,-5.580146635227494,0.07292691420975915,0.0751299999999997,-2.2203810416000564,0.1038428428399342,-2.0025298014921535,0.07684148924960474 +Example 30,Example 23,41.421975422676475,0.04999803536200227,39.91643334732982,0.050254415959606044,0.41676,1.5055420753466495,0.07088941996871703,1.7868934501625393,0.06427618105756787 +Example 30,Example 3,-56.22789647321764,0.07390946166831278,-58.46609106089745,0.07490798389978687,0.9412299999999991,2.2381945876798066,0.10523219362928117,2.4782554225357343,0.06910603505866053 +Example 30,Example 5,-45.77627660427848,0.05861409782346322,-49.88160416262928,0.05668318700730388,1.59401,4.1053275583508055,0.08153892415873232,4.385323229664195,0.06362046012337824 +Example 4,Example 3,-0.6992103193258791,0.03473017603154295,-0.4649253491553022,0.03330021885369165,-0.014780000000000015,-0.2342849701705769,0.04811537906829501,-0.12396645906395509,0.08443240408962377 +Example 6,Example 28,115.34516027866911,0.0772202127349365,117.30750179105691,0.07394212345448561,0.61191,-1.9623415123877996,0.10691304352504066,-1.6202794202663124,0.08966099299803108 +Example 6,Example 5,9.621407516132068,0.0432023028796396,8.480350746969057,0.041705805564957454,1.50617,1.1410567691630114,0.06004842372557462,0.9883437848447496,0.07759823198469935 +Example 9,7,-46.739768405082046,0.0642821311750311,-52.765890376667166,0.06596598951804333,1.7176300000000007,6.026121971585124,0.09210702558164881,6.101370268712159,0.08760352563057475 +Example 9,Example 8,5.262623369806928,0.05002140858345288,4.694688320016276,0.052315537714170385,-0.9182299999999994,0.5679350497906519,0.07238132910492538,0.568681005918446,0.0753430413516355 +SHP099-1 Example 7,11,14.404462432683477,0.04772498629130167,12.34814776963551,0.04859061731933072,3.398559999999999,2.056314663047967,0.06810816696974434,2.331420055170218,0.06305212904396033 +SHP099-1 Example 7,Example 28,20.397942107446468,0.07356373380195651,20.148977697807922,0.07181022346207824,1.2952999999999992,0.2489644096385447,0.10280238871037352,0.32693487627761186,0.08343794881691918 +SHP099-1 Example 7,Example 29,8.9767952202534,0.0684943765585781,7.866874746615352,0.06780852186301445,2.1298699999999995,1.109920473638048,0.09638192391416142,0.9923933618712182,0.08219499042487402 +SHP099-1 Example 7,Example 8,-10.724638006399676,0.059077400616595103,-6.739056383931642,0.05611877415371403,0.04031999999999947,-3.9855816224680343,0.081482857559914,-4.344327298194463,0.06610718651516832 +SHP836-2,3,0.9851919234286007,0.04340061030773424,1.8214802229453888,0.04352410786272858,1.2502700000000004,-0.8362882995167881,0.06146511970483943,-1.1064035123806217,0.10948219024684709 +SHP836-2,6,-11.16296006212537,0.07085083254070264,-10.328241921061624,0.06773772357203202,-1.3168299999999995,-0.8347181410637461,0.09802162856447402,-0.3565120450512378,0.09490347303176105 diff --git 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zfX%5#g-4CjO*FYEpEC5)k~~?w3c{bxH1nGm8quVN1mjIJXUAtp06Zt%*86|1&(uQ9 zTsaDTG!Wb7<=++9xl=aV3FNK_tK`EW4o{qtTmwmp|gGmc=*=nxETFaOq?zzKBXQ^FEF zt>9+>=1`VafdZkYgNBnq)1!~Uv8@2xPWA}I%I(H{P9-a#mp{Nr_wr`g4DqXg4PFfL r1v!=?e^T=Qzf8j1d;aTSt!0+&9X*4Scg^|$@*lK)nkq@kM|}PRGyaTv literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/miscellaneous_set/cdk8/dg_results.csv b/summaries/2026_june_08/miscellaneous_set/cdk8/dg_results.csv new file mode 100644 index 0000000..c7fbec6 --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/cdk8/dg_results.csv @@ -0,0 +1,11 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +12,COC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-10.652280538039447,0.03886060817641418,-9.83296 +14,CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-9.955216897398204,0.031148248115398743,-11.0316 +15,CN(C)C(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-11.45438457509993,0.043613864642675,-9.72018 +22,CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1,-11.524906134491363,0.03883496020737251,-11.2901 +13,NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-12.42324828747824,0.04565082868241195,-11.1972 +19,CC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-11.891028307009417,0.03853887337437363,-10.2248 +20,CCC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-12.360526016424394,0.04518215449434912,-10.2831 +21,O=C(c1cc2c(Oc3ccc(Cl)cc3)cncc2s1)C1CC1,-9.379566065613044,0.04427117739322905,-9.86234 +17,O=C(NC1CC1)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-6.968778877770683,0.04894137297452357,-10.3953 +16,CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-7.86314430067528,0.044011949556480454,-10.6355 diff --git a/summaries/2026_june_08/miscellaneous_set/faah/README.md b/summaries/2026_june_08/miscellaneous_set/faah/README.md new file mode 100644 index 0000000..9fc6268 --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/faah/README.md @@ -0,0 +1,40 @@ +# Faah Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.58 +- RMSE: 1.80 +- R²: 0.57 +- Kendall 𝜏: 0.40 +- Spearman ρ: 0.51 + +## System Details +- Ligands: 24 +- Host Atoms: 8446 +- Map Details: + - Edges: 41 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 10 + - Mean Dummy Atoms: 6.0 + - Median Dummy Atoms: 6.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 4.86 Hours +- Average Time Per Edge: 0.12 Hours +- Total Nanoseconds Simulated: 4144.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/miscellaneous_set/faah/ddg_results.csv b/summaries/2026_june_08/miscellaneous_set/faah/ddg_results.csv new file mode 100644 index 0000000..1c90a53 --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/faah/ddg_results.csv @@ -0,0 +1,42 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +11,12,3.847899084122526,0.0474651964181694,6.840381545969059,0.04858948708034316,1.0765999999999991,-2.9924824618465333,0.06792557048524683,-2.881633378627903,0.07964344609680399 +11,24,10.23390684121516,0.06160740287978773,12.522002586086078,0.06370633528208568,0.49549999999999983,-2.288095744870917,0.08862262264606025,-2.0728119939324294,0.08340359532634506 +11,25,5.469468556072595,0.06326583002798794,5.476849773194383,0.06500947636365464,0.08479999999999954,-0.007381217121787677,0.09071271832663175,-0.430637129298967,0.0764359927796386 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2018),10.130181090174355,0.06243115488377109,12.084409675632171,0.061639647709193564,1.8529099999999996,-1.954228585457817,0.08773309107648554,-2.086290636868121,0.07034221880981645 +29,39,3.3891951613550377,0.05452796132585766,4.436333617312307,0.05475632789176482,0.09139999999999837,-1.04713845595727,0.07727583070109754,-0.7351232361511126,0.07818096594392543 +2,14,-1.2879131677094497,0.02726253513250102,-3.012921299239003,0.03198460070362709,0.8226899999999997,1.7250081315295531,0.04202690214637899,1.6762675342324993,0.04734582946800043 +2,15,-6.642478723806909,0.04172727083733814,-1.8265466540529471,0.043416163326236996,0.07493999999999978,-4.815932069753963,0.06021734276355156,-4.644833093235542,0.05575306372950026 +2,20,7.858636663790278,0.05272712068628409,5.075622082917461,0.0547487903098135,1.8439800000000002,2.783014580872816,0.07601038939680481,2.6698337128846354,0.06112585405993991 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+6,20,9.794262555832768,0.054601195824500307,3.5104185031186383,0.057699022080287495,3.5992700000000006,6.283844052714129,0.07943845249302717,6.21308498136008,0.059727691346760564 +6,29,-3.3281566410192434,0.04127607716897746,-2.4211888851673327,0.04256057005696156,-0.3854999999999986,-0.9069677558519105,0.05928841935853,-1.0116242043878714,0.06265277549470903 +6,33 (Saha 2018),-2.2842880044193357,0.05269295866843655,0.08394323360774009,0.051873831396818275,0.68431,-2.368231238027076,0.07394215493897302,-1.9213755613666734,0.06636657349604859 +9,12,-1.6309795551294177,0.06283220152832054,-0.820624646410603,0.06265864244974703,-0.48050000000000104,-0.8103549087188149,0.0887355116204371,-1.2847201929730954,0.07603365521515924 +9,14,-3.13400922135565,0.043353659747491315,-10.190731767937006,0.04620656292640654,2.7231799999999993,7.056722546581356,0.06336076286609257,7.403957803589265,0.05833811312172738 +fig 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+18f,CCOc1c(F)c(F)c(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](Sc4ccc(C)cc4)[C@@H]3O)nn2)c(F)c1F,-6.635455485081027,0.06985841193031665,-5.53273 diff --git a/summaries/2026_june_08/miscellaneous_set/hiv1_protease/README.md b/summaries/2026_june_08/miscellaneous_set/hiv1_protease/README.md new file mode 100644 index 0000000..662b792 --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/hiv1_protease/README.md @@ -0,0 +1,40 @@ +# Hiv1 Protease Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.36 +- RMSE: 1.64 +- R²: 0.09 +- Kendall 𝜏: -0.09 +- Spearman ρ: -0.12 + +## System Details +- Ligands: 13 +- Host Atoms: 3626 +- Map Details: + - Edges: 22 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 15 + - Mean Dummy Atoms: 7.5 + - Median Dummy Atoms: 7.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.52 Hours +- Average Time Per Edge: 0.11 Hours +- Total Nanoseconds Simulated: 2564.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/miscellaneous_set/hiv1_protease/ddg_results.csv b/summaries/2026_june_08/miscellaneous_set/hiv1_protease/ddg_results.csv new file mode 100644 index 0000000..02bc874 --- /dev/null +++ b/summaries/2026_june_08/miscellaneous_set/hiv1_protease/ddg_results.csv @@ -0,0 +1,23 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err 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b/summaries/2026_june_08/miscellaneous_set/malt1/dg_results.csv @@ -0,0 +1,17 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +1832576-04-1,CO[C@@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12,-10.970754851806293,0.04749821295543992,-10.031196069300446 +1832577-09-9,CO[C@H](C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12,-10.319778667424195,0.04302709040564021,-8.385343719764283 +2714550-01-1,CC(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12,-11.047977423138558,0.04694869701162288,-8.771566645289406 +Pfizer-01-01,CC(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2ccnn12,-8.384503105359254,0.04505213644616854,-8.845471319203405 +Pfizer-01-02,Cc1cc2ncc(NC(=O)Nc3ccnc(C(F)(F)F)c3)c(C(C)C)n2n1,-8.659203560108566,0.048734830684031165,-8.584573845890262 +Pfizer-01-07,Cn1ncc2ncc(NC(=O)Nc3ccnc(C(F)(F)F)c3)c(C3CC3)c21,-9.139261522835405,0.058592010926270484,-6.463477018541003 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+Pfizer-01-13,O=C(Nc1ccnc(C(F)(F)F)c1)Nc1cnc2ccnn2c1,-3.443448126123471,0.050626995381533736, diff --git a/summaries/2026_june_08/scaffold_hopping_set/bace1/README.md b/summaries/2026_june_08/scaffold_hopping_set/bace1/README.md new file mode 100644 index 0000000..808dd2d --- /dev/null +++ b/summaries/2026_june_08/scaffold_hopping_set/bace1/README.md @@ -0,0 +1,40 @@ +# Bace1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.77 +- RMSE: 1.92 +- R²: 0.71 +- Kendall 𝜏: 1.00 +- Spearman ρ: 1.00 + +## System Details +- Ligands: 3 +- Host Atoms: 6106 +- Map Details: + - Edges: 3 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 10 + - Mean Dummy Atoms: 6.7 + - Median Dummy Atoms: 9.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.47 Hours +- Average Time Per Edge: 0.16 Hours +- Total Nanoseconds Simulated: 383.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/scaffold_hopping_set/bace1/ddg_results.csv b/summaries/2026_june_08/scaffold_hopping_set/bace1/ddg_results.csv new file mode 100644 index 0000000..0671b54 --- /dev/null +++ b/summaries/2026_june_08/scaffold_hopping_set/bace1/ddg_results.csv @@ -0,0 +1,4 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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+ligand_6,N#Cc1ncc2nc1OCCCCCOc1ccc(Cl)cc1NC(=O)N2,-11.210203339912509,0.03574222476727755,-11.09 +ligand_5,N#Cc1ncc2nc1OCCCCOc1ccc(Cl)cc1NC(=O)N2,-12.171928594424363,0.04374071523549621,-11.18 +ligand_7,N#Cc1ncc2nc1OCCCCCCOc1ccc(Cl)cc1NC(=O)N2,-11.002099654332085,0.042109672016085106,-10.27 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/3RKZ/README.md b/summaries/2026_june_08/schrodinger_macrocycles/3RKZ/README.md new file mode 100644 index 0000000..c812993 --- /dev/null +++ b/summaries/2026_june_08/schrodinger_macrocycles/3RKZ/README.md @@ -0,0 +1,40 @@ +# 3Rkz Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.31 +- RMSE: 1.40 +- R²: 0.60 +- Kendall 𝜏: 0.62 +- Spearman ρ: 0.71 + +## System Details +- Ligands: 7 +- Host Atoms: 3289 +- Map Details: + - Edges: 12 + - Min Dummy Atoms: 8 + - Max Dummy Atoms: 39 + - Mean Dummy Atoms: 26.2 + - Median Dummy Atoms: 28.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.35 Hours +- Average Time Per Edge: 0.20 Hours +- Total Nanoseconds Simulated: 2549.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/3RKZ/ddg_results.csv b/summaries/2026_june_08/schrodinger_macrocycles/3RKZ/ddg_results.csv new file mode 100644 index 0000000..a136fab --- /dev/null +++ b/summaries/2026_june_08/schrodinger_macrocycles/3RKZ/ddg_results.csv @@ -0,0 +1,13 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err 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+ligand_69,Cc1c2c(n3c1CCN(C(=O)[C@@H]1CCC[NH2+]1)C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,-11.603853268678904,0.06480677415246035,-13.14 +ligand_70,Cc1c2c(n3c1CCN(C(=O)[C@H](C)[NH3+])C[C@@H](C)[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,-10.822328019053206,0.067040636761293,-12.74 +lignad_63,Cc1c2c(n3c1CCC[NH2+]C(C)(C)CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O,-8.181451418810301,0.06080565820025091,-9.32 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/MHT1/README.md b/summaries/2026_june_08/schrodinger_macrocycles/MHT1/README.md new file mode 100644 index 0000000..85a3353 --- /dev/null +++ b/summaries/2026_june_08/schrodinger_macrocycles/MHT1/README.md @@ -0,0 +1,40 @@ +# Mht1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.06 +- RMSE: 1.18 +- R²: 0.87 +- Kendall 𝜏: 1.00 +- Spearman ρ: 1.00 + +## System Details +- Ligands: 3 +- Host Atoms: 2487 +- Map Details: + - Edges: 3 + - Min Dummy Atoms: 5 + - Max Dummy Atoms: 19 + - Mean Dummy Atoms: 12.7 + - Median Dummy Atoms: 14.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.36 Hours +- Average Time Per Edge: 0.12 Hours +- Total Nanoseconds Simulated: 405.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/MHT1/ddg_results.csv b/summaries/2026_june_08/schrodinger_macrocycles/MHT1/ddg_results.csv new file mode 100644 index 0000000..2a600de --- /dev/null +++ b/summaries/2026_june_08/schrodinger_macrocycles/MHT1/ddg_results.csv @@ -0,0 +1,4 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +5AN26_ligand,5ANT_A_ligand,10.51207248859785,0.046089731529584586,14.472444133504078,0.05031882283203717,-0.9800000000000004,-3.960371644906228,0.06823670041606003,-3.7982656240070893,0.05263867113098616 +5AN26_ligand,5ANU_ligand,18.510402747917322,0.07719297081700467,25.435528197703743,0.07481727722998613,-5.390000000000001,-6.92512544978642,0.10750060332697457,-7.327457761104026,0.056379746076053935 +5ANT_A_ligand,5ANU_ligand,6.777817191652643,0.070135790885482,10.65014826156378,0.07026458121724306,-4.41,-3.8723310699111386,0.09927809696386514,-3.5291921370969366,0.05758311539022857 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/MHT1/dg_plot.png b/summaries/2026_june_08/schrodinger_macrocycles/MHT1/dg_plot.png new file mode 100644 index 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a/summaries/2026_june_08/schrodinger_macrocycles/MHT1/dg_results.csv b/summaries/2026_june_08/schrodinger_macrocycles/MHT1/dg_results.csv new file mode 100644 index 0000000..f087a38 --- /dev/null +++ b/summaries/2026_june_08/schrodinger_macrocycles/MHT1/dg_results.csv @@ -0,0 +1,4 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +5AN26_ligand,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1,-5.984758871629629,0.03628836099903147,-7.57 +5ANT_A_ligand,CNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1,-9.783024495636718,0.03813114939836049,-8.55 +5ANU_ligand,CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2,-13.312216632733655,0.04314893537046182,-12.96 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/hsp90/README.md b/summaries/2026_june_08/schrodinger_macrocycles/hsp90/README.md new file mode 100644 index 0000000..e2bf5fe --- /dev/null +++ b/summaries/2026_june_08/schrodinger_macrocycles/hsp90/README.md @@ -0,0 +1,40 @@ +# Hsp90 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.83 +- RMSE: 1.01 +- R²: 0.70 +- Kendall 𝜏: 0.56 +- Spearman ρ: 0.73 + +## System Details +- Ligands: 10 +- Host Atoms: 3366 +- Map Details: + - Edges: 17 + - Min Dummy Atoms: 7 + - Max Dummy Atoms: 31 + - Mean Dummy Atoms: 19.2 + - Median Dummy Atoms: 21.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.70 Hours +- Average Time Per Edge: 0.16 Hours +- Total Nanoseconds Simulated: 3212.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/hsp90/ddg_results.csv b/summaries/2026_june_08/schrodinger_macrocycles/hsp90/ddg_results.csv new file mode 100644 index 0000000..926d495 --- /dev/null +++ b/summaries/2026_june_08/schrodinger_macrocycles/hsp90/ddg_results.csv @@ -0,0 +1,18 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +13,"11, 3VHC",-10.201675627521,0.08031914136535603,-8.463116263995731,0.0791489166953195,-0.9310999999999989,-1.7385593635252692,0.11276398132254233,-1.2794496188994415,0.0861554425968318 +"11, 3VHC","17, top conformer",-38.01172860432039,0.08922383708072672,-37.99339928534247,0.08848976323825118,-0.7330000000000005,-0.018329318977919663,0.12566356393708486,0.9477188960132583,0.08900071455207924 +13,12,-5.051133811474786,0.07479875268709564,-5.50612892462231,0.07428822552896608,0.1053999999999995,0.45499511314752383,0.10542103137319339,-0.014201815208791047,0.09399509559449408 +13,9,7.6622609562982325,0.08272257945155022,5.157734212355549,0.08288954097097524,1.5533000000000001,2.5045267439426837,0.11710551290821888,2.5883530456314823,0.0871708808402899 +"16, 3VHD",12,39.19764202945502,0.09021163034009472,37.14230321398012,0.09137813243881986,1.5825999999999993,2.0553388154748973,0.12840600194938087,2.0731802186444135,0.079443640790609 +"16, 3VHD","17, top conformer",1.8758483009854656,0.07581127512641514,-0.34789694538465865,0.07329089483348408,-0.18689999999999962,2.2237452463701244,0.10544621710514719,1.7556513109670213,0.08756806715592674 +"16, 3VHD",7,41.91239276839805,0.0902153804076253,40.14147219046907,0.08747206347610843,3.243080000000001,1.7709205779289858,0.12565897003740276,2.3654307797288503,0.0860597050371088 +18 minimized,"11, 3VHC",24.88765556553615,0.09043961872016097,26.75107463437946,0.08843159554656829,0.9826000000000015,-1.8634190688433077,0.12648901819984185,-1.5446755355153474,0.08736974814690705 +18 minimized,"16, 3VHD",-1.5330073448978268,0.0765007619143506,0.8101055661483422,0.07336036879316002,0.43650000000000055,-2.343112911046169,0.10599108586548493,-2.3526079504691104,0.08590990679716848 +18 minimized,"17, top conformer",-0.8857214341543643,0.07671551925300299,-0.5048652290370531,0.07377377286375968,0.24960000000000093,-0.3808562051173112,0.10643232806253689,-0.5969566395020891,0.10199345528696267 +"8, 3VHA","11, 3VHC",-13.330262322640994,0.061179525920278456,-10.512913285081444,0.0602868312129667,-2.0421999999999993,-2.817349037559551,0.08589200433993119,-2.779369753116921,0.07335293731488073 +"8, 3VHA",9,4.491201115028657,0.07408921078015548,3.4340560556545756,0.07174107078252642,0.4421999999999997,1.0571450593740817,0.10313094778508425,1.088432911414003,0.0745429781410487 +9,12,-14.566673769360303,0.059682862944096575,-11.661537037724285,0.06159191734349971,-1.4479000000000006,-2.905136731636017,0.08576484367881934,-2.6025548608402733,0.08209905629688535 +9,7,-9.1868946218027,0.07864673345611854,-7.290910687166448,0.08203134138801478,0.21258000000000088,-1.895983934636251,0.11364176016427581,-2.3103042997558365,0.08851686739738368 +lig_3B27,"16, 3VHD",33.91790421224051,0.08212314700368256,39.78515638679768,0.08182783018784975,-5.7008,-5.8672521745571755,0.11593103582319979,-5.901134614967029,0.08169874027991755 +lig_3B27,7,65.17433079432318,0.07727967608803542,68.64510866073671,0.07541160714968395,-2.4577199999999992,-3.4707778664135276,0.10797712178591322,-3.535703835238179,0.09713363703913375 +lig_3B27,"8, 3VHA",68.46694726758068,0.08081901935271897,70.88326547281743,0.07833845802331477,-3.1125,-2.416318205236745,0.11255499942075348,-2.3138324468963454,0.08459529077165603 diff --git a/summaries/2026_june_08/schrodinger_macrocycles/hsp90/dg_plot.png 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(methyl),CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1,-6.385187735010414,0.03970377260344637,-9.59 +cmpd 6 (ethyl),CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-6.400837037795889,0.03580554800330271,-8.59 +cmpd 3 (Allyl),C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-7.229091355697237,0.034207463103351446,-7.09 +cmpd 4 (Crotyl),C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-10.230054415138088,0.03676445899714194,-8.64 +cmpd 7 (n-propyl),CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-7.208759363893745,0.03860744843395047,-7.02 +cmpd 8 (n-Butyl),CCCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.654144811369449,0.03651830810502223,-7.660000000000001 +cmpd 5 (1-Butenyl),C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.605832046008901,0.04277437659453009,-7.64 +cmpd 9 (methoxyethyl),COCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-7.736093235086273,0.03955437633809696,-7.22 diff --git a/summaries/2026_june_08/water_set/chk1/README.md b/summaries/2026_june_08/water_set/chk1/README.md new file mode 100644 index 0000000..3ec4c59 --- /dev/null +++ b/summaries/2026_june_08/water_set/chk1/README.md @@ -0,0 +1,40 @@ +# Chk1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 2.29 +- RMSE: 2.97 +- R²: 0.03 +- Kendall 𝜏: -0.43 +- Spearman ρ: -0.45 + +## System Details +- Ligands: 13 +- Host Atoms: 4834 +- Map Details: + - Edges: 22 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 11 + - Mean Dummy Atoms: 5.3 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.52 Hours +- Average Time Per Edge: 0.11 Hours +- Total Nanoseconds Simulated: 2579.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/water_set/chk1/ddg_results.csv b/summaries/2026_june_08/water_set/chk1/ddg_results.csv new file mode 100644 index 0000000..d2c150b --- /dev/null +++ b/summaries/2026_june_08/water_set/chk1/ddg_results.csv @@ -0,0 +1,23 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +13 docked,12 docked,0.21331479760674293,0.049592381359356404,0.19184905075463082,0.04721219039709769,1.30842,0.021465746852112118,0.06847185707269551,-0.30548354949236156,0.06711157473814974 +12 docked,11 docked,6.152709185694906,0.058150885345226354,2.933522683871956,0.0577289832242504,-2.36627,3.21918650182295,0.08193998395496209,2.61772618995578,0.07347719822146961 +14 docked,11 docked,9.238015244811281,0.05804871088435633,10.433747983730564,0.056792621461828126,-0.10859999999999914,-1.1957327389192816,0.08120994205047859,-0.5793895593305187,0.0700879230304907 +14 docked,12 docked,4.110103560814973,0.06502457833984827,7.140110769995371,0.06474946961350783,2.257670000000001,-3.0300072091803987,0.09176431552355,-3.197115749286299,0.06461479187883452 +14 docked,13 docked,4.871635236996483,0.06180666362071643,7.065816407126678,0.06221027604963632,0.949250000000001,-2.194181170130195,0.08769368343328011,-2.8916321997939374,0.06338281912383757 +16 docked,17 torsion adjust,7.4619600472727825,0.04345411589545257,7.552483113262108,0.043998435618624536,1.457699999999999,-0.09052306598932564,0.061839490013596274,-0.4608539981970452,0.06005442815584432 +16 docked,19,-2.3427696794169734,0.03857654581794982,-2.2025062512237743,0.040264413722485556,1.5321999999999996,-0.14026342819319923,0.05576175122483031,0.10464725563807242,0.05545770976420114 +17 torsion adjust,15 docked,-8.508557280344057,0.06002902702773459,-8.639950228722547,0.05843447734887804,0.2801000000000009,0.13139294837849075,0.0837739352599186,0.03178811027014028,0.06935904250977949 +18 docked,13 docked,-1.4204672561738068,0.056986489728241135,-1.1742490888397055,0.05547418680641149,-0.3712699999999991,-0.24621816733410118,0.07952889671924018,-0.11366313470322709,0.06188623415117245 +18 docked,19,-10.862694049441224,0.036575625210963025,-12.079085869980158,0.03663216008446614,-0.699819999999999,1.2163918205389341,0.05176573685389583,1.2267966369615522,0.0587174103646348 +18 docked,15 docked,-9.89825694792517,0.05435247651698359,-10.738856492442041,0.054628722743838225,-0.49421999999999855,0.8405995445168726,0.07706159258769832,0.6930834933965748,0.0643855868153937 +19,17 torsion adjust,8.8846322486978,0.047789225750383135,9.833909765054777,0.04857659305111936,-0.07450000000000045,-0.9492775163569775,0.06814319841536014,-0.5655012538351176,0.06413195200709021 +20,11 docked,-2.769066829453367,0.06976603243353494,-4.8268930446193,0.06834138058025742,-0.8963999999999999,2.0578262151659334,0.09766188397288184,2.020871881348139,0.07363959064229623 +20,15 docked,-17.215843048596366,0.05992427827399197,-17.446297003265588,0.060897782607647215,0.03850000000000087,0.23045395466922153,0.08543687174274985,0.5153758689845223,0.06959491308616558 +21 (Xtal),14 docked,0.6765284924173836,0.06381222793028232,0.018941958943841118,0.06267665129231034,2.1984999999999992,0.6575865334735425,0.0894447485917657,0.2764906682795001,0.06745047565744791 +21 (Xtal),16 docked,-3.18734545984081,0.054355308922399634,-1.6603856177704155,0.052816722320908255,1.2870000000000008,-1.5269598420703945,0.07578987903917928,-1.3793290154877305,0.06316576743859013 +21 (Xtal),22,-2.4132571436355357,0.047762746278277236,-2.2418214047712897,0.04620182513280956,0.0,-0.1714357388642464,0.06645215254335858,-0.07457963013993307,0.07153957724146183 +22,14 docked,2.4852783770879032,0.06917144077061328,2.3051365789145084,0.06855138394256818,2.1984999999999992,0.18014179817339493,0.09738573026231233,0.35107029841943316,0.06524441793185885 +22,16 docked,-1.0420150531955132,0.06301154150598019,0.2927214411347109,0.06080741401107928,1.2870000000000008,-1.334736494330224,0.08756709405749778,-1.3047493853477974,0.06080445362765088 +24 pose 2,14 docked,1.5576703380274326,0.06661791257181175,-10.100546752316397,0.06328979223511295,2.3072,11.658217090343829,0.09188875925046174,11.764003063648412,0.06627066120337696 +24 pose 2,16 docked,-1.5746552723974612,0.07325462816115093,-12.20316898305241,0.07446495960187631,1.3957000000000015,10.62851371065495,0.10445702827257512,10.108183379881181,0.06190434593809108 +24 pose 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zKadTeh*4QkVBqiTk9QrC45jDcK7{=PPy^F+7#PNIRO?}w|2SVr$OaRq?D1UpMH?Vm z%QV_`#VGcFf>9Y&Q@uzPzJfCC3d9og`S~qyDIY)^-Fh5?A3@h!y~Iv#Wid51U!-@9 zvKu$!O(?Q7acsW;I!g<&vaq;%Gbyo5OTR_@vZkAIMOhAx9VI}1#RF!L5- zv|JC@BGFP}SrIqH5+wO8V8LG%6e=#u=$AsVUOkFpZY^w`&-$xD5G`aL1a``NEo+ea zSVIA~cd0YZX{|N;3i&_xBrzJ#k=6)@v>k4mX_3bUj^mZ-;D7x{JZlFu266nv30M|m zbmK66hYsZAqR&sUYZ3xfhc!q;k89Hd(SnTbd8(&pGhzyWTau_+p->|jUSWt%5m9l| zC8Yt30L|@tlv7bJJ}D|{2d1D5ouy4EDwj&3=@Eld0N{s%TslMyCq|Iih{trs(uB`w7 literal 0 HcmV?d00001 diff --git a/summaries/2026_june_08/water_set/chk1/dg_results.csv b/summaries/2026_june_08/water_set/chk1/dg_results.csv new file mode 100644 index 0000000..2cf9c5e --- /dev/null +++ b/summaries/2026_june_08/water_set/chk1/dg_results.csv @@ -0,0 +1,14 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +13 docked,c1cc(-c2ccc3c(-c4cc5cc(C[NH+]6CCOCC6)ccc5[nH]4)n[nH]c3c2)[nH]n1,-11.343991937479917,0.04661691696355663,-9.92085 +12 docked,Cn1cc(-c2ccc3c(-c4cc5cc(C[NH+]6CCOCC6)ccc5[nH]4)n[nH]c3c2)cn1,-11.649475486972278,0.04827863416302417,-8.61243 +11 docked,c1cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc2cc1C[NH+]1CCCCC1,-9.031749297016498,0.05539018091530315,-10.9787 +14 docked,c1cc2[nH]c(-c3n[nH]c4cc(-c5cnsc5)ccc34)cc2cc1C[NH+]1CCCCC1,-8.45235973768598,0.04294467153091261,-10.8701 +16 docked,c1cn(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1,-10.10817942145321,0.03584120983711428,-11.7816 +17 torsion adjust,Cc1cnnn1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1,-10.569033419650255,0.04818653358083987,-10.3239 +19,c1cnn(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1,-10.003532165815137,0.042319797373124475,-10.2494 +15 docked,c1csc(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1,-10.537245309380115,0.049887220400980356,-10.0438 +18 docked,c1cnn(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)c1,-11.23032880277669,0.04070342774541978,-9.54958 +20,c1ccc(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)cc1,-11.052621178364637,0.04852542805720471,-10.0823 +21 (Xtal),OCc1nn[nH]c1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1,-8.72885040596548,0.05201270857701987,-13.0686 +22,OCc1nn[nH]c1-c1ccc2c(-c3cc4cc(C[N@H+]5CC[C@H](F)CC5)ccc4[nH]3)n[nH]c2c1,-8.803430036105413,0.049118115378840504,-13.0686 +24 pose 2,COc1cc(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)ccc1O,-20.21636280133439,0.050473316945043305,-13.1773 diff --git a/summaries/2026_june_08/water_set/hsp90_kung/README.md b/summaries/2026_june_08/water_set/hsp90_kung/README.md new file mode 100644 index 0000000..226f02b --- /dev/null +++ b/summaries/2026_june_08/water_set/hsp90_kung/README.md @@ -0,0 +1,40 @@ +# Hsp90 Kung Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 2.04 +- RMSE: 2.61 +- R²: 0.53 +- Kendall 𝜏: 0.60 +- Spearman ρ: 0.78 + +## System Details +- Ligands: 11 +- Host Atoms: 3924 +- Map Details: + - Edges: 18 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 8 + - Mean Dummy Atoms: 4.6 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.51 Hours +- Average Time Per Edge: 0.08 Hours +- Total Nanoseconds Simulated: 1781.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/water_set/hsp90_kung/ddg_results.csv b/summaries/2026_june_08/water_set/hsp90_kung/ddg_results.csv new file mode 100644 index 0000000..a920e48 --- /dev/null +++ b/summaries/2026_june_08/water_set/hsp90_kung/ddg_results.csv @@ -0,0 +1,19 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +cmpd 11,cmpd 10,-3.1685648077985213,0.04651324857026449,-5.321192002670957,0.04230642048793578,0.0,2.152627194872436,0.06287539667518006,2.4096608422290213,0.05839189829434838 +cmpd 11,cmpd 8,-10.023034109582765,0.0634454780491152,-19.871332926340962,0.06309065106394444,2.329999999999999,9.848298816758197,0.08947490674235517,9.511480128471426,0.06071956978106511 +cmpd 12,cmpd 10,-4.02548075285577,0.046470570426222976,-6.8483316484408,0.04636724968172378,0.0,2.82285089558503,0.06564629280306591,2.7398426183008713,0.05481504383987209 +cmpd 12,cmpd 8,-12.732015923986804,0.06684489129891111,-21.91764620100168,0.06645182021046114,2.329999999999999,9.185630277014877,0.09425541842274478,9.841661904543276,0.05728823089559678 +cmpd 13,cmpd 10,3.611684116068928,0.056282155658342214,0.2598271464455312,0.0546173642645314,0.9600000000000009,3.351856969623397,0.07842663785190829,3.0704284163095092,0.05917137399388212 +cmpd 13,cmpd 12,5.222205210193641,0.04485396588323176,4.882822074061559,0.04250723597498637,0.9600000000000009,0.3393831361320821,0.061795981792405356,0.33058579800863797,0.0537123807831754 +cmpd 14,cmpd 17,-5.3377905339992235,0.05539978120124357,-1.6290185733850013,0.055050920334654856,-2.919999999999999,-3.708771960614222,0.07810082961683683,-3.324820523393514,0.06459300500370367 +cmpd 15,cmpd 11,-1.2275435550780673,0.05372480959904928,-2.444972319665402,0.05263610372222447,0.41999999999999993,1.2174287645873347,0.07521246294006646,0.9348890217983445,0.055081708424025703 +cmpd 15,cmpd 12,-0.4985527035455071,0.043460379650632354,-0.8708949694587393,0.04686149413075742,0.41999999999999993,0.37234226591323216,0.06391247320784973,0.6047072457264946,0.051274456093253276 +cmpd 15,cmpd 17,-1.4817633221645325,0.05567284388896685,-1.3785336243511352,0.052130866050047325,-1.1300000000000008,-0.10322969781339723,0.0762698678497167,-0.424845837657605,0.06164801423343902 +cmpd 16,cmpd 14,5.342217732649429,0.04674487347221134,3.07654275978577,0.04855402282533073,2.509999999999999,2.265674972863659,0.0673986374376796,2.5200875793749713,0.05978519348107068 +cmpd 16,cmpd 15,2.871258081986989,0.043831275052303685,3.06936522134856,0.04287866516405147,0.7200000000000006,-0.1981071393615711,0.06131688673572347,-0.3798871063609379,0.056590553302533354 +cmpd 16,cmpd 17,0.9231940126011979,0.04176925750579798,1.7007683058297833,0.04245042119918199,-0.41000000000000014,-0.7775742932285853,0.059554253690006234,-0.8047329440185429,0.06429063747494895 +cmpd 7,cmpd 8,52.430956832527755,0.043057071605698445,49.361961530457464,0.04030235759040581,2.55,3.0689953020702916,0.058976193863313896,2.958488202541484,0.06517703243668126 +cmpd 7,cmpd 11,61.901831987984856,0.06353818944434994,69.03881635926977,0.06304559780578536,0.22000000000000064,-7.13698437128491,0.08950893207135784,-6.552991925929943,0.06131464991007839 +cmpd 9,cmpd 13,-8.951860384846485,0.04703821219330318,-5.625511735940922,0.04882458880463165,-2.2299999999999995,-3.3263486489055625,0.06779700493593782,-3.547248568786854,0.05842345218000595 +cmpd 9,cmpd 14,-0.5776861524103024,0.043664330042080035,0.37160538957780326,0.04597231343092435,0.09999999999999964,-0.9492915419881057,0.06340368538353934,-0.9213953307688012,0.05940646765608739 +cmpd 9,cmpd 7,-68.09361325290936,0.06271520074261895,-71.43628959787009,0.06278711217749829,-1.4899999999999993,3.3426763449607164,0.0887435510883847,3.666510931223577,0.06231245022928935 diff --git 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a/summaries/2026_june_08/water_set/urokinase/dg_results.csv b/summaries/2026_june_08/water_set/urokinase/dg_results.csv new file mode 100644 index 0000000..cb8e3cf --- /dev/null +++ b/summaries/2026_june_08/water_set/urokinase/dg_results.csv @@ -0,0 +1,5 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +"10302 (1GJ7, no water pose)",NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3[O-])[nH]c2cc1Cl,-11.77853343747898,0.02721066105147956,-10.8224 +11417 (no water pose),NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3[O-])[nH]c2cc1F,-10.07753420415997,0.027932745567929827,-10.5656 +7806 (no water pose),NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])nc2c1,-9.07939633753255,0.0243412575990121,-8.6515 +8696 (no water pose),NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])cc2c1,-8.906206020828499,0.02439669970522317,-9.80217 From 48672aaf7067cf6b9ef42a2a2415a004d06d7722 Mon Sep 17 00:00:00 2001 From: badisa Date: Wed, 17 Jun 2026 07:39:35 -0600 Subject: [PATCH 2/2] Fix linting --- summaries/2026_june_08/README.md | 1 - 1 file changed, 1 deletion(-) diff --git a/summaries/2026_june_08/README.md b/summaries/2026_june_08/README.md index 521fe24..92852f4 100644 --- a/summaries/2026_june_08/README.md +++ b/summaries/2026_june_08/README.md @@ -77,4 +77,3 @@ Evalutes changing the REST region to only include rings that are connected to du | fragments | T4 Lysozyme | 12 | 0.55 | 0.79 | 0.96 | 0.62 | 0.72 | | fragments | Jak2 Set2 | 8 | 0.57 | 1.96 | 2.38 | 0.51 | 0.76 | | fragments | Liga | 11 | 0.78 | 1.64 | 2.09 | 0.94 | 0.90 | -

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10,COc1cc(-c2nc(C)nc3[nH]cc(C(C)=O)c23)c(Cl)cc1Cl,-8.489895922173732,0.0425495045922637,-9.19 +cmpd 8,COc1cc(-c2cc(C)nc(N)c2)c(Cl)cc1Cl,-1.3880766359313261,0.04569149493097353,-6.86 +cmpd 12,COc1cc(-c2nc(C)nc3[nH]cc(Cl)c23)c(Cl)cc1Cl,-11.229738540474603,0.03455761406868289,-9.19 +cmpd 13,COc1cc(-c2nc(C)nc3[nH]cc(C#N)c23)c(Cl)cc1Cl,-11.560324338483241,0.04111923101514424,-10.15 +cmpd 14,COc1cc(-c2nc(C)nc3[nH]c(C)cc23)c(Cl)cc1Cl,-8.934471100465188,0.042504350295247614,-7.820000000000001 +cmpd 17,CCc1[nH]c2nc(C)nc(-c3cc(OC)c(Cl)cc3Cl)c2c1C#N,-12.259291623858703,0.04863780938105017,-10.74 +cmpd 15,COc1cc(-c2nc(C)nc3[nH]c(C)c(Cl)c23)c(Cl)cc1Cl,-11.834445786201098,0.0378792972154834,-9.61 +cmpd 16,COc1cc(-c2nc(C)nc3[nH]c(C)c(C#N)c23)c(Cl)cc1Cl,-11.45455867984016,0.042043424759978104,-10.33 +cmpd 7,COc1cc(-c2cc(C)nc(N)n2)c(Cl)cc1Cl,-4.34656483847281,0.04647938089330602,-9.41 +cmpd 9,COc1cc(-c2nc(C)nc3[nH]ccc23)c(Cl)cc1Cl,-8.013075769696387,0.04150311561018813,-7.920000000000001 diff --git a/summaries/2026_june_08/water_set/hsp90_woodhead/README.md b/summaries/2026_june_08/water_set/hsp90_woodhead/README.md new file mode 100644 index 0000000..cc5db85 --- /dev/null +++ b/summaries/2026_june_08/water_set/hsp90_woodhead/README.md @@ -0,0 +1,40 @@ +# Hsp90 Woodhead Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.30 +- RMSE: 1.41 +- R²: 0.51 +- Kendall 𝜏: 0.33 +- Spearman ρ: 0.60 + +## System Details +- Ligands: 4 +- Host Atoms: 4042 +- Map Details: + - Edges: 6 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 9 + - Mean Dummy Atoms: 5.3 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.55 Hours +- Average Time Per Edge: 0.09 Hours +- Total Nanoseconds Simulated: 631.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/water_set/hsp90_woodhead/ddg_results.csv b/summaries/2026_june_08/water_set/hsp90_woodhead/ddg_results.csv new file mode 100644 index 0000000..3329362 --- /dev/null +++ b/summaries/2026_june_08/water_set/hsp90_woodhead/ddg_results.csv @@ -0,0 +1,7 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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+3,CC1(C)COc2cc(O)c(C(=O)N3Cc4ccccc4C3)cc21,-8.685369099595547,0.029942948341029115,-8.08 +4,CC1(C)CNc2cc(O)c(C(=O)N3Cc4ccccc4C3)cc21,-7.935059721833044,0.029269114334322992,-8.93 diff --git a/summaries/2026_june_08/water_set/scyt_dehyd/README.md b/summaries/2026_june_08/water_set/scyt_dehyd/README.md new file mode 100644 index 0000000..ef78084 --- /dev/null +++ b/summaries/2026_june_08/water_set/scyt_dehyd/README.md @@ -0,0 +1,40 @@ +# Scyt Dehyd Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 2.10 +- RMSE: 2.63 +- R²: 0.64 +- Kendall 𝜏: 0.52 +- Spearman ρ: 0.71 + +## System Details +- Ligands: 7 +- Host Atoms: 3060 +- Map Details: + - Edges: 11 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 3 + - Mean Dummy Atoms: 1.8 + - Median Dummy Atoms: 2.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.74 Hours +- Average Time Per Edge: 0.07 Hours +- Total Nanoseconds Simulated: 862.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/water_set/scyt_dehyd/ddg_results.csv b/summaries/2026_june_08/water_set/scyt_dehyd/ddg_results.csv new file mode 100644 index 0000000..853e528 --- /dev/null +++ b/summaries/2026_june_08/water_set/scyt_dehyd/ddg_results.csv @@ -0,0 +1,12 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) 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+4d,N#Cc1cnc2ccccc2c1NCCC(c1ccccc1)c1ccccc1,-16.211716345746286,0.03560514552044325,-15.343400000000003 +7d,N#Cc1nnc2ccccc2c1NCCC(c1ccccc1)c1ccccc1,-19.506380476209422,0.036850453893044255,-15.2515 +3d,c1ccc(C(CCNc2ccnc3ccccc23)c2ccccc2)cc1,-6.467992525879635,0.03449536472679276,-9.19327 +5d,c1ccc(C(CCNc2nnnc3ccccc23)c2ccccc2)cc1,-13.80604539484957,0.030465754717393087,-13.2535 +6d,c1ccc(C(CCNc2cnnc3ccccc23)c2ccccc2)cc1,-11.095342205556218,0.03319091165276595,-9.40585 +8d,c1ccc(C(CCNc2nncc3ccccc23)c2ccccc2)cc1,-10.34904393426267,0.030838352640613922,-10.6284 diff --git a/summaries/2026_june_08/water_set/taf12/README.md b/summaries/2026_june_08/water_set/taf12/README.md new file mode 100644 index 0000000..02ca521 --- /dev/null +++ b/summaries/2026_june_08/water_set/taf12/README.md @@ -0,0 +1,40 @@ +# Taf12 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.63 +- RMSE: 0.78 +- R²: 0.14 +- Kendall 𝜏: 0.29 +- Spearman ρ: 0.29 + +## System Details +- Ligands: 8 +- Host Atoms: 2702 +- Map Details: + - Edges: 13 + - Min Dummy Atoms: 2 + - Max Dummy Atoms: 8 + - Mean Dummy Atoms: 4.2 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 0.93 Hours +- Average Time Per Edge: 0.07 Hours +- Total Nanoseconds Simulated: 1127.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/water_set/taf12/ddg_results.csv b/summaries/2026_june_08/water_set/taf12/ddg_results.csv new file mode 100644 index 0000000..252ba64 --- /dev/null +++ b/summaries/2026_june_08/water_set/taf12/ddg_results.csv @@ -0,0 +1,14 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +cmpd 2 (methyl),cmpd 6 (ethyl),4.2543673804606685,0.04405563602978386,3.946764898050208,0.045288131277659065,1.33,0.3076024824104611,0.06318159463491936,0.19669701686775642,0.0527630225631831 +cmpd 2 (methyl),cmpd 3 (Allyl),4.956500311420757,0.053149660593948905,5.76098236610595,0.05117057178458801,1.5199999999999996,-0.8044820546851937,0.07377881700063806,-0.5137311578983006,0.05179949854194914 +cmpd 2 (methyl),cmpd 7 (n-propyl),6.295702069067745,0.0531662049584537,6.371763939462334,0.04966840998447253,1.7400000000000002,-0.07606187039458942,0.07275710480819009,-0.21174621195739896,0.0545769099886198 +cmpd 3 (Allyl),cmpd 4 (Crotyl),4.053410233221996,0.03990702878528829,5.1426167601615385,0.041054839114048065,-0.370000000000001,-1.0892065269395426,0.05725443878993312,-0.6923322411517177,0.04995547705979142 +cmpd 3 (Allyl),cmpd 6 (ethyl),1.385716801768224,0.047740848079904495,0.6317022995582248,0.04899209650468196,-0.1899999999999995,0.7540145022099992,0.06840624310187332,0.710428174766057,0.048898453623841695 +cmpd 3 (Allyl),cmpd 8 (n-Butyl),12.940676051469993,0.05676832134418948,13.012728780182778,0.05696477014345923,0.0600000000000005,-0.0720527287127853,0.08042156020455152,-0.44937842052271293,0.04976736083896219 +cmpd 5 (1-Butenyl),cmpd 7 (n-propyl),0.3827189967657939,0.04448128382236971,-0.7765280496908445,0.04654424503849976,1.8800000000000008,1.1592470464566382,0.06438129663722314,1.4192548795834306,0.05683856501895615 +cmpd 5 (1-Butenyl),cmpd 8 (n-Butyl),9.652824948618562,0.053004306612584866,8.66878744233061,0.05162586675503905,1.7200000000000006,0.984037506287953,0.07399112539818511,0.667891513119816,0.055871740241231406 +cmpd 5 (1-Butenyl),cmpd 9 (methoxyethyl),-5.48590364301327,0.04934679235506794,-7.075388486044736,0.04878690122359217,2.3099999999999987,1.5894848430314665,0.06939212957342303,1.5654954855182446,0.05793667112411227 +cmpd 6 (ethyl),cmpd 7 (n-propyl),2.731160211193941,0.0436417807786332,3.005047627405641,0.04150335253096558,0.41000000000000014,-0.2738874162117,0.060225686387453355,-0.4084432288251554,0.051831552374123555 +cmpd 8 (n-Butyl),cmpd 4 (Crotyl),-9.064331558073091,0.053853172810202896,-8.922802961990811,0.053599438016785725,-0.4300000000000015,-0.14152859608227975,0.07598068160684551,-0.24295382062900472,0.05178831554655349 +cmpd 9 (methoxyethyl),cmpd 4 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(Allyl),C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.655673654395502,0.03384014085370671,-8.34 +cmpd 7 (n-propyl),CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.3536887084546,0.03795531830596637,-8.12 +cmpd 4 (Crotyl),C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.34800589554722,0.0367477149666838,-8.71 +cmpd 8 (n-Butyl),CCCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.105052074918214,0.03649157535482344,-8.28 +cmpd 5 (1-Butenyl),C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.77294358803803,0.04230858406643833,-10.0 +cmpd 9 (methoxyethyl),COCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.207448102519786,0.03958082332691761,-7.690000000000001 diff --git a/summaries/2026_june_08/water_set/thrombin/README.md b/summaries/2026_june_08/water_set/thrombin/README.md new file mode 100644 index 0000000..9a7a396 --- /dev/null +++ b/summaries/2026_june_08/water_set/thrombin/README.md @@ -0,0 +1,40 @@ +# Thrombin Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.93 +- RMSE: 1.14 +- R²: 0.29 +- Kendall 𝜏: 0.35 +- Spearman ρ: 0.50 + +## System Details +- Ligands: 21 +- Host Atoms: 5256 +- Map Details: + - Edges: 37 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 8 + - Mean Dummy Atoms: 3.5 + - Median Dummy Atoms: 4.0 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 2.66 Hours +- Average Time Per Edge: 0.07 Hours +- Total Nanoseconds Simulated: 2967.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/water_set/thrombin/ddg_results.csv b/summaries/2026_june_08/water_set/thrombin/ddg_results.csv new file mode 100644 index 0000000..9124c88 --- /dev/null +++ b/summaries/2026_june_08/water_set/thrombin/ddg_results.csv @@ -0,0 +1,38 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +1a pose 2,2a pose 2,2.501107999281864,0.03851872118374196,4.614347382389451,0.03757937059637367,0.7928199999999999,-2.1132393831075875,0.053813576131404285,-2.118502488684997,0.050055726819551574 +1a pose 2,1d pose 2,-0.18931322497229303,0.06030664487197835,2.69250842561699,0.06044773820009287,-1.1919900000000005,-2.8818216505892833,0.08538630141434796,-2.649864840692614,0.05377473427364192 +1a pose 2,6b pose 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+10,Nc1n[nH]c2ccc(-c3cccc(Cl)n3)cc12,-6.544201016241809,0.03870905623452378,-7.14398 +1_3E62,Nc1n[nH]c2ccc(Br)cc12,-6.369454235020446,0.040704783124860706,-5.98669 +7,Cc1nc(C)c(-c2ccc3[nH]nc(N)c3c2)s1,-9.05092837568639,0.05440217254933027,-8.86058 +2_3E63,Nc1n[nH]c2ccc(-c3ccccc3)cc12,-7.758179989376607,0.0474136244176364,-7.90701 +3,Nc1n[nH]c2cc(-c3ccccc3)ccc12,-3.9151785268466526,0.0529180338755707,-5.23562 +8,Nc1n[nH]c2ccc(-c3ccccc3Cl)cc12,-8.369567253656234,0.044526306047539314,-8.77456 +9,Nc1n[nH]c2ccc(-c3cccc(Cl)c3)cc12,-8.149273381514643,0.03907858095940265,-8.36388 +4a,Nc1n[nH]c2ccc(-c3ccn[nH]3)cc12,-8.41525275547586,0.053557214145049895,-6.86423 +6,Cc1noc(C)c1-c1ccc2[nH]nc(N)c2c1,-6.191904321269801,0.05243531766378662,-6.19864 +5,Nc1n[nH]c2ccc(-c3ccncc3)cc12,-8.361050144911564,0.03135830151936147,-7.7898000000000005 diff --git a/summaries/2026_june_08/fragments/jak2_set2/README.md b/summaries/2026_june_08/fragments/jak2_set2/README.md new file mode 100644 index 0000000..2dc74e1 --- /dev/null +++ b/summaries/2026_june_08/fragments/jak2_set2/README.md @@ -0,0 +1,40 @@ +# Jak2 Set2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.96 +- RMSE: 2.38 +- R²: 0.51 +- Kendall 𝜏: 0.57 +- Spearman ρ: 0.76 + +## System Details +- Ligands: 8 +- Host Atoms: 5857 +- Map Details: + - Edges: 12 + - Min Dummy Atoms: 3 + - Max Dummy Atoms: 38 + - Mean Dummy Atoms: 19.1 + - Median Dummy Atoms: 21.5 + +## Simulation Details +- TMD Sha: [7bfbc5dc44e1a1030ec36835a3e6d1725546d398](https://github.com/tmd-industries/tmd/tree/7bfbc5dc44e1a1030ec36835a3e6d1725546d398) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 2 +- Batch Mode: True +- Total Wallclock Time: 1.68 Hours +- Average Time Per Edge: 0.14 Hours +- Total Nanoseconds Simulated: 1782.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 608 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: True + - REST: Temperature Scale 3.0 + - Local MD: Steps 390, Radius 1.2 diff --git a/summaries/2026_june_08/fragments/jak2_set2/ddg_results.csv b/summaries/2026_june_08/fragments/jak2_set2/ddg_results.csv new file mode 100644 index 0000000..f088fb9 --- /dev/null +++ b/summaries/2026_june_08/fragments/jak2_set2/ddg_results.csv @@ -0,0 +1,13 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err (kcal/mol),exp_ddg (kcal/mol),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),mle_ddg (kcal/mol),mle_ddg_err (kcal/mol) +13_3E64,12,4.9741105878769805,0.08186886557546384,-1.3607360936759163,0.08003032829694424,2.26211,6.334846681552897,0.11448739929760848,6.58023034475282,0.07420052375531506 +13_3E64,15,16.579706793984716,0.0810269366703101,13.638464395849773,0.07949646079319872,2.3178199999999993,2.9412423981349423,0.11351234181717434,3.6949144536444836,0.0770535625727811 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