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of Ligands: 476 +- Number of Edges: 843 +- Total Wallclock Time: 109.24 Hours +- Average Time Per Edge: 0.13 Hours +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) + +![Retrospective dG performance](dg_plot.png) + +## Notes: +- Adds an aggregate plot to the summary. 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4.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 12 +- Total Wallclock Time: 3.47 Hours +- Total Nanoseconds Simulated: 3549.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - 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/dec_09_2025/jacs/cdk2/ddg_results.csv b/summaries/dec_09_2025/jacs/cdk2/ddg_results.csv new file mode 100644 index 0000000..13e9b85 --- /dev/null +++ b/summaries/dec_09_2025/jacs/cdk2/ddg_results.csv @@ -0,0 +1,30 @@ +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),pred_ddg 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(kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +23 flip,O=C([O-])c1sc2ccccc2c1CCCOc1cccc2ccccc12,-5.786393352473921,0.08243549786882076,-8.83 +42 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12,-5.046418598822411,0.0745250270350111,-8.9 +44 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Cl)c2ccccc12,-6.8318518004611555,0.09473016527455215,-8.67 +51 flip,O=C([O-])c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-6.060386854975669,0.08615558108448859,-8.45 +64 flip,O=C([O-])c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-6.5429301431499125,0.10831755667261538,-9.5 +66 flip,O=C([O-])c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12,-7.134842007248003,0.10618651254876776,-8.43 +68 flip,O=C([O-])c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12,-6.482928755264062,0.11135230218315798,-7.690000000000001 +23,O=C([O-])c1sc2ccccc2c1CCCOc1cccc2ccccc12,-8.796110475568131,0.08201012359345289,-8.83 +42,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12,-8.180337985467531,0.07633237877317905,-8.9 +44,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Cl)c2ccccc12,-8.348753425457948,0.08801317868091058,-8.67 +51,O=C([O-])c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-7.4349370570027,0.08391337713032192,-8.45 +64,O=C([O-])c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-10.298470883957,0.10050805539173079,-9.5 +66,O=C([O-])c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12,-10.31764519788001,0.1068408797959279,-8.43 +68,O=C([O-])c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12,-7.896321607333237,0.09967827243309756,-7.690000000000001 +26 flip,O=C([O-])c1oc2ccccc2c1CCCOc1cccc2ccccc12,-6.174209848959035,0.11092458746591255,-8.24 +26,O=C([O-])c1oc2ccccc2c1CCCOc1cccc2ccccc12,-9.247501345919446,0.10956466627999649,-8.24 +27,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccccc1,-7.1294052505871575,0.03919068848263848,-6.12 +28 flip,Cc1ccccc1OCCCc1c(C(=O)[O-])[nH]c2ccccc12,-4.873307628277366,0.06173065037342709,-6.62 +29,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccccc1C(F)(F)F,-4.448465347888601,0.05321666709670922,-6.94 +29 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccccc1C(F)(F)F,-4.922732880090227,0.056642078898501,-6.94 +30 flip,Cc1cccc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)c1,-6.733386669871315,0.058750591881374256,-7.85 +32,Cc1ccc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)cc1,-7.774381327048889,0.05457815092560537,-6.58 +40,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(Oc2ccccc2)c1,-10.537301455305606,0.05871232329207226,-7.25 +41,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Oc2ccccc2)cc1,-7.520991911638705,0.06359961604623815,-7.13 +40 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(Oc2ccccc2)c1,-8.419862484976537,0.06141130346684551,-7.25 +41 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Oc2ccccc2)cc1,-9.557976489105567,0.06556604059706324,-7.13 +48,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2[nH]ccc12,-4.236059126371069,0.059463754749036986,-6.66 +48 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2[nH]ccc12,-3.7484428211172727,0.06280678431704978,-6.66 +28,Cc1ccccc1OCCCc1c(C(=O)[O-])[nH]c2ccccc12,-5.994205280266923,0.06550271282523201,-6.62 +33,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Cl)cc1,-7.790961720639846,0.04337840422208911,-6.88 +35 flip,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)ccc1Cl,-7.776111031444668,0.0812414885661589,-8.81 +36 flip,CCc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)ccc1Cl,-7.501172322424941,0.08282198022705653,-8.18 +38,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(-c2ccccc2)c1,-6.831394406701544,0.08949011899558255,-7.02 +43 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2ccccc2c1,-7.150078931921559,0.07369225697470466,-7.03 +46 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2c(c1)CCC2,-7.228224260318769,0.08470512190131044,-7.6 +49 flip,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cccc(Cl)c23)ccc1Cl,-8.097008542388007,0.08189960986286142,-8.36 +52 flip,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)ccc1Cl,-9.783495334815797,0.08325305556058848,-9.23 +30,Cc1cccc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)c1,-7.653771625113404,0.06776852479391517,-7.85 +36,CCc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)ccc1Cl,-9.97488224815978,0.08158553698607168,-8.18 +37,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)cc(C)c1Cl,-9.490771404212872,0.09151318436789839,-8.95 +38 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(-c2ccccc2)c1,-11.295644167807076,0.08378920168509676,-7.02 +45,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2,-9.328205733630172,0.09332947541548241,-8.95 +46,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2c(c1)CCC2,-9.185188013723875,0.08818589185445497,-7.6 +49,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cccc(Cl)c23)ccc1Cl,-8.862118334406937,0.09282530510027318,-8.36 +50,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cccc(Cl)c23)cc(C)c1Cl,-8.940856592253104,0.09221045522654382,-9.33 +52,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)ccc1Cl,-11.017513814263692,0.09118332413001715,-9.23 +53,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl,-11.121781959051022,0.09550344208222096,-9.96 +31 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(C(F)(F)F)c1,-7.155799479179724,0.07913075240101274,-7.920000000000001 +31,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc(C(F)(F)F)c1,-9.130649688101764,0.09494491896481504,-7.920000000000001 +34,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(C(F)(F)F)cc1,-8.077122224161618,0.05841809894654152,-6.87 +39,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(-c2ccccc2)cc1,-8.351286840842514,0.07189397869494478,-7.03 +35,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)ccc1Cl,-9.538419167655602,0.09506528788471617,-8.81 +56,Cc1cc(OCCCc2c(C(=O)[O-])n(C)c3ccccc23)cc(C)c1Cl,-10.628499629840096,0.09239863603438428,-9.26 +58,Cc1cc(OCCCc2c(C(=O)[O-])n(C)c3cc(Cl)ccc23)cc(C)c1Cl,-12.07391495774611,0.10524945499657024,-9.41 +60,Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl,-10.279240910710012,0.10485966005986033,-8.92 +63,Cc1cc(OCCCc2c(C(=O)[O-])sc3cc(Cl)ccc23)cc(C)c1Cl,-11.707241000796756,0.10766202058538574,-9.06 +47,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2ncccc2c1,-7.092344688933731,0.08892299371653063,-5.78 +47 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2ncccc2c1,-5.189116602895176,0.07266038385040752,-5.78 +43,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2ccccc2c1,-8.624389508368505,0.07977978419929002,-7.03 +45 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2,-5.8329530759032195,0.0812881518161656,-8.95 +54 flip,O=C([O-])c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-6.584167285442241,0.08599728031452317,-9.78 +57 flip,Cn1c(C(=O)[O-])c(CCCOc2cccc3ccccc23)c2ccccc21,-5.796103813056738,0.08556374921085387,-9.04 +54,O=C([O-])c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-10.18930265262301,0.08505147888893778,-9.78 +57,Cn1c(C(=O)[O-])c(CCCOc2cccc3ccccc23)c2ccccc21,-8.51363947732638,0.09713159861527372,-9.04 +61,Cc1cc(OCCCc2c(C(=O)[O-])sc3cccc(Cl)c23)cc(C)c1Cl,-9.459025102100567,0.11269762639600554,-8.08 +65,Cc1cc(OCCCc2c(C(=O)[O-])sc3c(Cl)cccc23)cc(C)c1Cl,-11.886795313884088,0.10778953251853256,-8.41 +67,Cc1cc(OCCCc2c(C(=O)[O-])oc3ccccc23)cc(C)c1Cl,-10.964454193071381,0.11766658074982957,-7.58 +62 flip,O=C([O-])c1sc2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-6.413912129440693,0.11910999465549747,-7.959999999999999 +62,O=C([O-])c1sc2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-7.085883802157507,0.10227167790907556,-7.959999999999999 diff --git a/summaries/dec_09_2025/jacs/p38/README.md b/summaries/dec_09_2025/jacs/p38/README.md new file mode 100644 index 0000000..931fc01 --- /dev/null +++ b/summaries/dec_09_2025/jacs/p38/README.md @@ -0,0 +1,38 @@ +# P38 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.95 +- RMSE: 1.19 +- R²: 0.41 +- Kendall 𝜏: 0.48 +- Spearman ρ: 0.67 + +## System Details +- Ligands: 34 +- Host Atoms: 6681 +- Map Details: + - Edges: 64 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 17 + - Mean Dummy Atoms: 6.9 + - Median Dummy Atoms: 6.5 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 12 +- Total Wallclock Time: 8.53 Hours +- Total Nanoseconds Simulated: 8836.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - 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/dec_09_2025/jacs/p38/ddg_results.csv b/summaries/dec_09_2025/jacs/p38/ddg_results.csv new file mode 100644 index 0000000..9aaea4d --- /dev/null +++ b/summaries/dec_09_2025/jacs/p38/ddg_results.csv @@ -0,0 +1,65 @@ +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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +2aa,2v,11.63605020322374,0.06349709477700353,11.490089936044988,0.06280309155023947,0.14596026717875002,0.08930906646801057,0.29999999999999877 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Atoms: 9.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 12 +- Total Wallclock Time: 5.42 Hours +- Total Nanoseconds Simulated: 5645.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - 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/dec_09_2025/jacs/ptp1b/ddg_results.csv b/summaries/dec_09_2025/jacs/ptp1b/ddg_results.csv new file mode 100644 index 0000000..bfd6a94 --- /dev/null +++ b/summaries/dec_09_2025/jacs/ptp1b/ddg_results.csv @@ -0,0 +1,40 @@ +mol_a,mol_b,complex_pred_dg (kcal/mol),complex_pred_dg_err (kcal/mol),solvent_pred_dg (kcal/mol),solvent_pred_dg_err 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b/summaries/dec_09_2025/jacs/tyk2/README.md new file mode 100644 index 0000000..b36edd9 --- /dev/null +++ b/summaries/dec_09_2025/jacs/tyk2/README.md @@ -0,0 +1,38 @@ +# Tyk2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.54 +- RMSE: 0.71 +- R²: 0.68 +- Kendall 𝜏: 0.53 +- Spearman ρ: 0.75 + +## System Details +- Ligands: 16 +- Host Atoms: 4670 +- Map Details: + - Edges: 26 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 12 + - Mean Dummy Atoms: 5.1 + - Median Dummy Atoms: 5.5 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 12 +- Total Wallclock Time: 2.66 Hours +- Total Nanoseconds Simulated: 2817.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - 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/dec_09_2025/jacs/tyk2/ddg_results.csv b/summaries/dec_09_2025/jacs/tyk2/ddg_results.csv new file mode 100644 index 0000000..457f4ce --- /dev/null +++ b/summaries/dec_09_2025/jacs/tyk2/ddg_results.csv @@ -0,0 +1,27 @@ +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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +ejm_31,ejm_48,31.950912531798387,0.07082460325899913,31.85915146949434,0.0677892886398278,0.09176106230404832,0.0980383194525922,0.5400000000000001 +ejm_31,ejm_49,26.090902892624705,0.07258559280368718,24.32773534960234,0.06944017368480863,1.7631675430223677,0.100452008461947,1.7899999999999994 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b/summaries/dec_09_2025/jacs/cdk2/dg_results.csv new file mode 100644 index 0000000..3767a10 --- /dev/null +++ b/summaries/dec_09_2025/jacs/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,-7.836119457012859,0.058638610140029516,-7.04 +1oiu,NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-10.86340191746214,0.061177090634747223,-9.08 +20,OCc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-8.267680359658707,0.06579982200104406,-8.72 +21,COc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-7.362557079839101,0.05730179348009877,-7.829999999999999 +26,COc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-8.378274726392972,0.05591517173297361,-8.43 +1h1r,Clc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-8.620196288471277,0.043907200366213574,-7.669999999999999 +1h1q,c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-7.266036172571557,0.05708041023111441,-8.18 +1oi9,Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.212004760008341,0.04689814968614398,-9.74 +1h1s,NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-11.588628165644918,0.05137621338902752,-11.25 +1oiy,NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-10.721205747685305,0.06418524889905178,-9.79 +29,CN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.542148831190099,0.06508490624149531,-9.88 +31,C[S@](=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.40716138780068,0.05989605471499196,-9.54 +32,COc1cc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)ccc1S(N)(=O)=O,-9.211132100475796,0.049684591211010834,-9.75 +22,CSc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-5.7218541544611305,0.062411757414341115,-7.86 +28,CNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-11.648068311141179,0.06438563755269504,-11.11 +30,CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-10.033530540183927,0.055517229256799826,-9.81 diff --git a/summaries/dec_09_2025/jacs/mcl1/README.md b/summaries/dec_09_2025/jacs/mcl1/README.md new file mode 100644 index 0000000..43b7303 --- /dev/null +++ b/summaries/dec_09_2025/jacs/mcl1/README.md @@ -0,0 +1,38 @@ +# Mcl1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.48 +- RMSE: 1.81 +- R²: 0.17 +- Kendall 𝜏: 0.27 +- Spearman ρ: 0.39 + +## System Details +- Ligands: 69 +- Host Atoms: 2536 +- Map Details: + - Edges: 129 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 12 + - Mean Dummy Atoms: 3.3 + - Median Dummy Atoms: 3.0 + +## Simulation Details +- TMD Sha: [c1f675e11c1e05722eb072dcd5938757baab1a6b](https://github.com/tmd-industries/tmd/tree/c1f675e11c1e05722eb072dcd5938757baab1a6b) +- GPU: RTX 5090, RTX 5080 +- MPS Processes: 12 +- Total Wallclock Time: 15.37 Hours +- Total Nanoseconds Simulated: 17045.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 912 + - 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/dec_09_2025/jacs/mcl1/ddg_results.csv b/summaries/dec_09_2025/jacs/mcl1/ddg_results.csv new file mode 100644 index 0000000..c87199e --- /dev/null +++ b/summaries/dec_09_2025/jacs/mcl1/ddg_results.csv @@ -0,0 +1,130 @@ +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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +23 flip,42 flip,5.472615706819211,0.054408838200574225,4.725854746832069,0.054556693822832146,0.7467609599871425,0.07705033754121078,-0.0699999999999992 +23 flip,44 flip,1.7199553321533685,0.06616521849910427,3.2389304082281893,0.06668440589300154,-1.5189750760748206,0.09393958765258015,0.16000000000000036 +23 flip,51 flip,7.2357372796666,0.06668198643417135,7.051541537414251,0.0654093045072507,0.18419574225234883,0.09340698277393002,0.3800000000000015 +23 flip,64 flip,-2.47129379302672,0.054135288613803664,-1.7042174239680283,0.05454596756539371,-0.7670763690586918,0.07684980189268419,-0.6700000000000002 +23 flip,66 flip,-2.002577887026196,0.05440452673710718,-0.6834248047724354,0.05480249866915584,-1.3191530822537607,0.07722154097058306,0.4000000000000001 +23 flip,68 flip,12.451458885249693,0.06277906696224052,13.17259207125304,0.0626268024041984,-0.7211331860033482,0.08867540599300344,1.1399999999999995 +23,42,5.632891053352943,0.05476929695040733,4.956419996369466,0.05667969436807251,0.6764710569834771,0.07881791447443919,-0.0699999999999992 +23,44,4.205140819817685,0.06656816045654973,3.6996791516776186,0.06671800909977045,0.5054616681400661,0.09424761389449605,0.16000000000000036 +23,51,8.589852182592136,0.065414041522973,7.367881290008117,0.06522785252824542,1.2219708925840187,0.09237786300740979,0.3800000000000015 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+26,64,-17.307674234696847,0.06250531206602979,-16.406489900882647,0.06346332651074346,-0.9011843338141982,0.08907585446281728,-1.2600000000000011 +26,66,-16.697407953032002,0.0638489906669556,-15.725557800447168,0.06386779737621674,-0.9718501525848321,0.09030940787580473,-0.19000000000000075 +26,68,-0.7635159754034703,0.05422959422552358,-1.9321392930385703,0.05441921638756302,1.1686233176351002,0.07682642775830038,0.5499999999999986 +27,28 flip,4.897107988209803,0.0503939578401872,2.7326944897193,0.04939196963755289,2.164413498490503,0.07056286311846702,-0.49999999999999967 +27,29,8.552346311581223,0.055048059521988074,6.015975400801828,0.05314246343519074,2.536370910779395,0.07651411815538962,-0.8200000000000004 +27,29 flip,8.511943871293118,0.055299663740117445,5.9946429726765,0.05301389263974602,2.517300898616618,0.07660630276020752,-0.8200000000000004 +27,30 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