From d99aa7feaf71cd65e8974de9204ceeb0ff7e1ece Mon Sep 17 00:00:00 2001 From: Forrest York Date: Sun, 18 Jan 2026 08:03:03 -0700 Subject: [PATCH 1/4] Add heavy matches heavy maps --- datasets/bayer_macrocycles/brd4/brd4_map.json | 32 +- .../bayer_macrocycles/ftase/ftase_map.json | 52 +- .../hsp90_2rings/hsp90_2rings_map.json | 334 +- .../hsp90_single_ring_map.json | 372 +- .../fragments/jak2_set1/jak2_set1_map.json | 542 +- .../fragments/jak2_set2/jak2_set2_map.json | 838 +- datasets/fragments/liga/liga_map.json | 374 +- datasets/fragments/mcl1/mcl1_map.json | 408 +- datasets/fragments/mup1/mup1_map.json | 60 - datasets/fragments/p38/p38_map.json | 384 +- .../t4_lysozyme/t4_lysozyme_map.json | 304 +- datasets/gpcrs/a2a/a2a_map.json | 2874 +++---- .../p2y1_meta_sub/p2y1_meta_sub_map.json | 3706 ++++----- .../p2y1_ortho_sub/p2y1_ortho_sub_map.json | 1276 +-- datasets/jacs_set/bace/bace_map.json | 5096 ++++++------ datasets/jacs_set/cdk2/cdk2_map.json | 846 +- datasets/jacs_set/jnk1/jnk1_map.json | 1656 ++-- datasets/jacs_set/mcl1/mcl1_map.json | 5514 ++++++------- datasets/jacs_set/p38/p38_map.json | 6930 +++++++---------- datasets/jacs_set/ptp1b/ptp1b_map.json | 1628 ++-- datasets/jacs_set/thrombin/thrombin_map.json | 188 +- datasets/jacs_set/tyk2/tyk2_map.json | 640 +- .../bace_ciordia_prospective_map.json | 398 +- .../bace_p3_arg368_in_map.json | 1156 +-- .../ciordia_retro/ciordia_retro_map.json | 4614 ++++------- .../keranen_p2/keranen_p2_map.json | 1076 +-- .../hne/hne_map_charge_-1.json | 4 - .../mcs_docking_set/hne/hne_map_charge_0.json | 304 +- datasets/mcs_docking_set/renin/renin_map.json | 4476 ++++++----- datasets/merck/cdk8/cdk8_map.json | 3276 ++++---- datasets/merck/cmet/cmet_map_charge_0.json | 976 +-- datasets/merck/cmet/cmet_map_charge_1.json | 1992 ++--- datasets/merck/eg5/eg5_map_charge_0.json | 1344 ++-- datasets/merck/eg5/eg5_map_charge_1.json | 2940 +++---- datasets/merck/hif2a/hif2a_map.json | 6222 ++++++--------- .../hif2a_jmc2023/hif2a_jmc2023_map.json | 4090 ++++------ datasets/merck/pfkfb3/pfkfb3_map.json | 6258 +++++++-------- datasets/merck/shp2/shp2_map.json | 4152 +++++----- datasets/merck/syk/syk_map_charge_-1.json | 508 +- datasets/merck/syk/syk_map_charge_0.json | 4204 +++++----- datasets/merck/tnks2/tnks2_map_charge_0.json | 2906 +++---- datasets/merck/tnks2/tnks2_map_charge_1.json | 28 - datasets/miscellaneous_set/btk/btk_map.json | 178 +- datasets/miscellaneous_set/cdk8/cdk8_map.json | 490 +- datasets/miscellaneous_set/faah/faah_map.json | 1156 ++- .../galectin/galectin_map.json | 1728 +--- .../hiv1_protease/hiv1_protease_map.json | 2760 +++---- .../miscellaneous_set/malt1/malt1_map.json | 646 +- .../scaffold_hopping_set/bace1/bace1_map.json | 16 - .../factor_xa/factor_xa_map.json | 8 - datasets/water_set/brd4/brd4_map.json | 392 +- datasets/water_set/chk1/chk1_map.json | 848 +- .../water_set/hsp90_kung/hsp90_kung_map.json | 424 +- .../hsp90_woodhead/hsp90_woodhead_map.json | 8 - .../water_set/scyt_dehyd/scyt_dehyd_map.json | 166 +- datasets/water_set/taf12/taf12_map.json | 392 +- datasets/water_set/thrombin/thrombin_map.json | 1118 +-- .../water_set/urokinase/urokinase_map.json | 16 - 58 files changed, 38000 insertions(+), 57324 deletions(-) diff --git a/datasets/bayer_macrocycles/brd4/brd4_map.json b/datasets/bayer_macrocycles/brd4/brd4_map.json index 34c4719..4d4e294 100644 --- a/datasets/bayer_macrocycles/brd4/brd4_map.json +++ b/datasets/bayer_macrocycles/brd4/brd4_map.json @@ -87,10 +87,6 @@ 49, 37 ], - [ - 17, - 36 - ], [ 33, 35 @@ -99,10 +95,6 @@ 37, 34 ], - [ - 29, - 32 - ], [ 47, 31 @@ -123,10 +115,6 @@ 34, 27 ], - [ - 30, - 26 - ], [ 35, 23 @@ -217,10 +205,6 @@ 35, 34 ], - [ - 31, - 32 - ], [ 56, 31 @@ -237,14 +221,6 @@ 36, 28 ], - [ - 21, - 27 - ], - [ - 32, - 26 - ], [ 34, 23 @@ -411,17 +387,13 @@ 41, 43 ], - [ - 22, - 42 - ], [ 37, - 41 + 42 ], [ 38, - 40 + 41 ], [ 49, diff --git a/datasets/bayer_macrocycles/ftase/ftase_map.json 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13 + 14, + 8 ], [ - 42, - 42 + 38, + 39 ], [ - 41, - 34 + 32, + 37 ], [ - 40, - 41 + 33, + 36 ], [ 39, - 38 - ], - [ - 38, - 40 + 30 ], [ - 37, - 39 + 40, + 29 ], [ - 36, - 43 + 41, + 28 ], [ - 35, - 36 + 34, + 27 ], [ - 34, - 37 + 37, + 26 ], [ - 33, - 23 + 36, + 25 ], [ - 32, - 35 + 35, + 24 ], [ - 31, - 33 + 42, + 23 ], [ 30, - 25 + 22 ], [ 29, - 26 + 21 ], [ 28, - 27 + 20 ], [ 27, - 28 + 19 ], [ 26, - 29 + 18 ], [ 25, - 30 + 17 ], [ 24, - 31 + 16 ], [ 23, - 32 - ], - [ - 19, - 19 - ], - [ - 18, - 18 + 15 ] ] }, { - "mol_a": "Example 22", - "mol_b": "Example 26", + "mol_a": "Example 1", + "mol_b": "Example 4", "core": [ [ 22, - 21 + 14 ], [ 21, - 22 + 13 ], [ 5, @@ -2945,47 +2497,39 @@ ], [ 20, - 20 + 12 ], [ 17, - 17 + 11 ], [ 15, - 15 + 9 ], [ - 14, - 14 + 13, + 7 ], [ 12, - 12 + 6 ], [ 11, - 11 + 32 ], [ 10, - 10 + 33 ], [ 9, - 9 - ], - [ - 8, - 8 - ], - [ - 7, - 7 + 34 ], [ 6, - 6 + 31 ], [ 0, @@ -2993,121 +2537,109 @@ ], [ 16, - 16 + 10 ], [ - 13, - 13 + 14, + 8 ], [ 42, - 42 + 23 ], [ 41, - 35 + 28 ], [ 40, - 41 + 29 ], [ 39, - 44 + 30 ], [ 38, - 46 + 42 ], [ 37, - 45 + 25 ], [ 36, - 43 + 24 ], [ 35, - 38 + 26 ], [ 34, - 37 + 27 ], [ 33, - 23 - ], - [ - 32, 36 ], [ - 31, - 34 + 32, + 37 ], [ 30, - 26 + 16 ], [ 29, - 27 + 15 ], [ 28, - 28 + 18 ], [ 27, - 29 + 17 ], [ 26, - 30 + 20 ], [ 25, - 31 + 19 ], [ 24, - 32 + 22 ], [ 23, - 33 - ], - [ - 19, - 19 - ], - [ - 18, - 18 + 21 ] ] }, { - "mol_a": "Example 22", - "mol_b": "Example 28", + "mol_a": "Example 1", + "mol_b": "Example 5", "core": [ [ 22, - 20 + 21 ], [ 21, - 19 + 22 ], [ 5, - 5 + 1 ], [ 4, - 4 + 2 ], [ 3, @@ -3115,15 +2647,15 @@ ], [ 2, - 2 + 4 ], [ 1, - 1 + 5 ], [ 20, - 18 + 20 ], [ 17, @@ -3134,8 +2666,8 @@ 15 ], [ - 14, - 14 + 13, + 13 ], [ 12, @@ -3143,11 +2675,11 @@ ], [ 11, - 7 + 11 ], [ 10, - 8 + 10 ], [ 9, @@ -3155,11 +2687,11 @@ ], [ 8, - 10 + 8 ], [ 7, - 11 + 7 ], [ 6, @@ -3174,28 +2706,28 @@ 16 ], [ - 13, - 13 + 14, + 14 ], [ 42, - 46 + 45 ], [ 41, - 21 + 34 ], [ 40, - 39 + 46 ], [ 39, - 42 + 35 ], [ 38, - 41 + 44 ], [ 37, @@ -3203,43 +2735,39 @@ ], [ 36, - 38 + 42 ], [ 35, - 36 + 41 ], [ 34, - 37 + 43 ], [ 33, - 35 - ], - [ - 32, - 23 + 33 ], [ 31, - 32 + 31 ], [ 30, - 31 + 23 ], [ 29, - 30 + 24 ], [ 28, - 29 + 25 ], [ 27, - 28 + 26 ], [ 26, @@ -3247,45 +2775,45 @@ ], [ 25, - 26 + 28 ], [ 24, - 25 + 29 ], [ 23, - 24 + 30 ], [ 19, - 34 + 19 ], [ 18, - 33 + 18 ] ] }, { - "mol_a": "Example 22", - "mol_b": "Example 29", + "mol_a": "Example 1", + "mol_b": "Example 8", "core": [ [ 22, - 20 + 22 ], [ 21, - 19 + 21 ], [ 5, - 5 + 1 ], [ 4, - 4 + 2 ], [ 3, @@ -3293,15 +2821,15 @@ ], [ 2, - 2 + 4 ], [ 1, - 1 + 5 ], [ 20, - 18 + 20 ], [ 17, @@ -3312,8 +2840,8 @@ 15 ], [ - 14, - 14 + 13, + 13 ], [ 12, @@ -3321,11 +2849,11 @@ ], [ 11, - 7 + 11 ], [ 10, - 8 + 10 ], [ 9, @@ -3333,11 +2861,11 @@ ], [ 8, - 10 + 8 ], [ 7, - 11 + 7 ], [ 6, @@ -3352,106 +2880,98 @@ 16 ], [ - 13, - 13 + 14, + 14 ], [ 42, - 46 + 40 ], [ 41, - 30 - ], - [ - 40, - 42 + 34 ], [ 39, - 45 - ], - [ - 38, - 44 + 35 ], [ 37, - 43 + 38 ], [ 36, - 41 + 37 ], [ 35, - 39 + 36 ], [ 34, - 40 + 42 ], [ 33, - 38 + 32 ], [ 32, - 29 + 39 ], [ 31, - 32 + 31 ], [ 30, - 28 + 23 ], [ 29, - 27 + 24 ], [ 28, - 26 + 25 ], [ 27, - 25 + 26 ], [ 26, - 24 + 27 ], [ 25, - 23 + 28 ], [ 24, - 22 + 29 ], [ 23, - 21 + 30 ], [ 19, - 36 + 19 ], [ 18, - 34 + 18 ] ] }, { "mol_a": "Example 22", - "mol_b": "Example 9", + "mol_b": "Example 24", "core": [ [ 22, - 41 + 22 ], [ 21, @@ -3459,11 +2979,11 @@ ], [ 5, - 1 + 5 ], [ 4, - 2 + 4 ], [ 3, @@ -3471,11 +2991,11 @@ ], [ 2, - 4 + 2 ], [ 1, - 5 + 1 ], [ 20, @@ -3535,55 +3055,67 @@ ], [ 42, - 37 + 45 ], [ 41, - 35 + 41 ], [ 40, + 40 + ], + [ + 39, + 39 + ], + [ + 38, 38 ], + [ + 37, + 37 + ], [ 36, 36 ], [ 35, - 34 + 35 ], [ 34, - 33 + 34 ], [ 33, - 32 + 33 ], [ 32, - 31 + 32 ], [ 31, - 30 + 31 ], [ 30, - 22 + 30 ], [ 29, - 23 + 29 ], [ 28, - 24 + 28 ], [ 27, - 25 + 27 ], [ 26, @@ -3591,15 +3123,15 @@ ], [ 25, - 27 + 25 ], [ 24, - 28 + 24 ], [ 23, - 29 + 23 ], [ 19, @@ -3612,36 +3144,36 @@ ] }, { - "mol_a": "Example 24", - "mol_b": "Example 25", + "mol_a": "Example 22", + "mol_b": "Example 26", "core": [ - [ - 21, - 22 - ], [ 22, 21 ], [ - 1, - 5 + 21, + 22 ], [ - 2, - 4 + 5, + 1 + ], + [ + 4, + 2 ], [ 3, 3 ], [ - 4, - 2 + 2, + 4 ], [ - 5, - 1 + 1, + 5 ], [ 20, @@ -3691,10 +3223,6 @@ 0, 0 ], - [ - 33, - 23 - ], [ 16, 16 @@ -3704,27 +3232,35 @@ 13 ], [ - 36, - 43 + 42, + 42 ], [ - 45, - 42 + 41, + 35 ], [ 40, 41 ], + [ + 39, + 44 + ], [ 38, - 40 + 46 ], [ 37, - 39 + 45 ], [ - 39, + 36, + 43 + ], + [ + 35, 38 ], [ @@ -3732,56 +3268,48 @@ 37 ], [ - 35, - 36 + 33, + 23 ], [ 32, - 35 - ], - [ - 41, - 34 + 36 ], [ 31, - 33 - ], - [ - 23, - 32 + 34 ], [ - 24, - 31 + 30, + 26 ], [ - 25, - 30 + 29, + 27 ], [ - 26, - 29 + 28, + 28 ], [ 27, - 28 + 29 ], [ - 28, - 27 + 26, + 30 ], [ - 29, - 26 + 25, + 31 ], [ - 30, - 25 + 24, + 32 ], [ - 43, - 24 + 23, + 33 ], [ 19, @@ -3794,27 +3322,23 @@ ] }, { - "mol_a": "Example 26", - "mol_b": "Example 24", + "mol_a": "Example 22", + "mol_b": "Example 6", "core": [ [ - 23, - 33 - ], - [ - 21, + 22, 22 ], [ - 22, + 21, 21 ], [ - 1, + 5, 5 ], [ - 2, + 4, 4 ], [ @@ -3822,11 +3346,11 @@ 3 ], [ - 4, + 2, 2 ], [ - 5, + 1, 1 ], [ @@ -3887,62 +3411,50 @@ ], [ 42, - 45 - ], - [ - 24, - 43 - ], - [ - 25, 42 ], [ - 35, - 41 - ], - [ - 41, + 40, 40 ], [ - 44, + 39, 39 ], [ - 46, + 38, 38 ], [ - 45, + 37, 37 ], [ - 43, + 36, 36 ], [ - 38, + 35, 35 ], [ - 37, + 34, 34 ], [ - 36, - 32 + 32, + 33 ], [ - 34, + 31, 31 ], [ - 26, + 30, 30 ], [ - 27, + 29, 29 ], [ @@ -3950,23 +3462,23 @@ 28 ], [ - 29, + 27, 27 ], [ - 30, + 26, 26 ], [ - 31, + 25, 25 ], [ - 32, + 24, 24 ], [ - 33, + 23, 23 ], [ @@ -3980,8 +3492,8 @@ ] }, { - "mol_a": "Example 26", - "mol_b": "Example 25", + "mol_a": "Example 24", + "mol_b": "Example 23", "core": [ [ 22, @@ -4059,10 +3571,6 @@ 0, 0 ], - [ - 23, - 23 - ], [ 16, 16 @@ -4072,11 +3580,7 @@ 13 ], [ - 43, - 43 - ], - [ - 42, + 45, 42 ], [ @@ -4084,15 +3588,15 @@ 41 ], [ - 46, + 40, 40 ], [ - 45, + 39, 39 ], 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"Example 26", + "mol_b": "Example 25", "core": [ - [ - 18, - 38 - ], [ 22, - 14 + 22 ], [ 21, - 13 + 21 ], [ 5, @@ -4728,35 +4236,47 @@ 1 ], [ - 8, - 34 + 20, + 20 ], [ - 11, - 32 + 17, + 17 ], [ - 6, - 31 + 15, + 15 ], [ - 20, + 14, + 14 + ], + [ + 12, 12 ], [ - 17, + 11, 11 ], [ - 15, + 10, + 10 + ], + [ + 9, 9 ], [ - 13, + 8, + 8 + ], + [ + 7, 7 ], [ - 12, + 6, 6 ], [ @@ -4764,121 +4284,141 @@ 0 ], [ - 7, - 35 + 23, + 23 ], [ 16, - 10 + 16 ], [ - 14, - 8 + 13, + 13 ], [ - 45, - 42 + 43, + 43 ], [ 42, + 42 + ], + [ + 41, 41 ], [ - 44, + 46, 40 ], [ - 43, + 45, 39 ], [ - 33, - 36 + 44, + 38 ], [ - 41, - 30 + 37, + 37 ], [ - 40, - 29 + 38, + 36 ], [ - 39, - 28 + 36, + 35 ], [ - 38, - 27 + 35, + 34 ], [ - 37, - 26 + 34, + 33 ], [ - 36, - 25 + 33, + 32 ], [ - 35, - 24 + 32, + 31 ], [ - 34, - 23 + 31, + 30 ], [ 30, - 22 + 29 ], [ 29, - 21 + 28 ], [ 28, - 20 + 27 ], [ 27, - 19 + 26 ], [ 26, - 18 + 25 ], [ - 25, - 17 + 24, + 24 ], [ - 24, - 16 + 19, + 19 ], [ - 23, - 15 + 18, + 18 ] ] }, { - "mol_a": "Example 2", - "mol_b": "Example 6", + "mol_a": "Example 29", + "mol_b": "Example 28", "core": [ [ - 22, - 22 + 20, + 20 ], [ - 21, - 21 + 19, + 19 ], [ - 1, + 11, + 11 + ], + [ + 10, + 10 + ], + [ + 9, + 9 + ], + [ + 8, + 8 + ], + [ + 5, 5 ], [ - 2, + 4, 4 ], [ @@ -4886,16 +4426,16 @@ 3 ], [ - 4, + 2, 2 ], [ - 5, + 1, 1 ], [ - 20, - 20 + 18, + 18 ], [ 17, @@ -4906,29 +4446,13 @@ 15 ], [ - 13, - 13 + 14, + 14 ], [ 12, 12 ], - [ - 11, - 11 - ], - [ - 10, - 10 - ], - [ - 9, - 9 - ], - [ - 8, - 8 - ], [ 7, 7 @@ -4941,115 +4465,107 @@ 0, 0 ], - [ - 32, - 32 - ], [ 16, 16 ], [ - 14, - 14 + 13, + 13 ], [ - 40, - 43 + 46, + 46 ], [ 45, 42 ], [ - 38, + 44, + 41 + ], + [ + 43, 40 ], [ - 36, + 42, 39 ], [ - 35, + 41, 38 ], [ - 37, + 40, 37 ], [ - 34, + 39, 36 ], [ - 41, + 38, 35 ], [ - 39, + 36, 34 ], [ - 33, + 34, 33 ], [ - 31, + 32, + 32 + ], + [ + 28, 31 ], [ - 24, + 27, 30 ], [ - 23, + 26, 29 ], [ - 26, + 25, 28 ], [ - 25, + 24, 27 ], [ - 28, + 23, 26 ], [ - 27, + 22, 25 ], [ - 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[ 23, - 15 + 25 + ], + [ + 22, + 24 + ], + [ + 21, + 23 ] ] }, { - "mol_a": "Example 30", - "mol_b": "Example 5", + "mol_a": "Example 2", + "mol_b": "Example 1", "core": [ [ 22, - 21 + 22 ], [ 21, - 22 + 21 ], [ - 5, - 1 + 1, + 5 ], [ - 4, - 2 + 2, + 4 ], [ 3, 3 ], [ - 2, - 4 + 4, + 2 ], [ - 1, - 5 + 5, + 1 ], [ 20, @@ -5241,6 +4765,10 @@ 15, 15 ], + [ + 13, + 13 + ], [ 12, 12 @@ -5282,39 +4810,39 @@ 14 ], [ - 13, - 13 + 34, + 42 ], [ - 41, - 44 + 39, + 41 ], [ 40, - 43 - ], - [ - 39, 40 ], [ - 38, - 42 + 41, + 39 ], [ - 37, - 41 + 45, + 38 ], [ 36, - 45 + 37 ], [ 35, + 36 + ], + [ + 37, 35 ], [ - 34, + 38, 34 ], [ @@ -5330,36 +4858,36 @@ 31 ], [ - 30, - 23 + 24, + 30 ], [ - 29, - 24 + 23, + 29 ], [ - 28, - 25 + 26, + 28 ], [ - 27, - 26 + 25, + 27 ], [ - 26, - 27 + 28, + 26 ], [ - 25, - 28 + 27, + 25 ], [ - 24, - 29 + 30, + 24 ], [ - 23, - 30 + 29, + 23 ], [ 19, @@ -5372,16 +4900,16 @@ ] }, { - "mol_a": "Example 4", - "mol_b": "Example 3", + "mol_a": "Example 2", + "mol_b": "Example 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mode 100644 summaries/jan_14_2026/water_set/taf12/dg_plot.png create mode 100644 summaries/jan_14_2026/water_set/taf12/dg_results.csv create mode 100644 summaries/jan_14_2026/water_set/urokinase/README.md create mode 100644 summaries/jan_14_2026/water_set/urokinase/ddg_results.csv create mode 100644 summaries/jan_14_2026/water_set/urokinase/dg_comparison_plot.png create mode 100644 summaries/jan_14_2026/water_set/urokinase/dg_plot.png create mode 100644 summaries/jan_14_2026/water_set/urokinase/dg_results.csv diff --git a/summaries/jan_14_2026/README.md b/summaries/jan_14_2026/README.md new file mode 100644 index 0000000..52fc5b0 --- /dev/null +++ b/summaries/jan_14_2026/README.md @@ -0,0 +1,12 @@ +# Summary +- Number of Datasets: 36 +- Number of Ligands: 576 +- Number of Edges: 974 +- Total Wallclock Time: 237.14 Hours +- Average Time Per Edge: 0.24 Hours +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) + +![Retrospective dG performance](dg_plot.png) + +## Notes: +- Enables Heavy Atom Matches heavy atom in the atom mapper diff --git a/summaries/jan_14_2026/bayer_macrocycles/brd4/README.md b/summaries/jan_14_2026/bayer_macrocycles/brd4/README.md new file mode 100644 index 0000000..45f2b41 --- /dev/null +++ b/summaries/jan_14_2026/bayer_macrocycles/brd4/README.md @@ -0,0 +1,39 @@ +# Brd4 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.76 +- RMSE: 0.81 +- R²: 0.77 +- Kendall 𝜏: 1.00 +- Spearman ρ: 1.00 + +## System Details +- Ligands: 3 +- Host Atoms: 1776 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.65 Hours +- Average Time Per Edge: 0.55 Hours +- Total Nanoseconds Simulated: 596.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/bayer_macrocycles/brd4/ddg_results.csv b/summaries/jan_14_2026/bayer_macrocycles/brd4/ddg_results.csv new file mode 100644 index 0000000..789e324 --- /dev/null +++ b/summaries/jan_14_2026/bayer_macrocycles/brd4/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 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b/summaries/jan_14_2026/bayer_macrocycles/ftase/dg_results.csv new file mode 100644 index 0000000..6e84bb6 --- /dev/null +++ b/summaries/jan_14_2026/bayer_macrocycles/ftase/dg_results.csv @@ -0,0 +1,6 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +lig 51 stereo,CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O,-11.694364845978148,0.05065720430028165,-11.4 +lig 49 stereo,N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O,-10.347635373686316,0.048483717649441704,-11.6 +"lig 66, deprot",N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O,-10.72587286233779,0.05090089088440866,-12.29 +"lig 68, deprot",CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O,-12.153147188215566,0.04751592544111986,-12.11 +"lig 2, deprot",N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,-14.888979729782177,0.05448275003701196,-12.41 diff --git a/summaries/jan_14_2026/dg_plot.png b/summaries/jan_14_2026/dg_plot.png new file mode 100644 index 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+ - Min Dummy Atoms: 1 + - Max Dummy Atoms: 12 + - Mean Dummy Atoms: 5.3 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 12.53 Hours +- Average Time Per Edge: 0.21 Hours +- Total Nanoseconds Simulated: 5516.00 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/jacs_set/bace/ddg_results.csv b/summaries/jan_14_2026/jacs_set/bace/ddg_results.csv new file mode 100644 index 0000000..bf601f5 --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +CAT-13b,CAT-13i,16.1211345782723,0.048395889090560765,17.17398393662119,0.047703288670729496,-1.052849358348891,0.0679541450602449,-0.15000000000000024 +CAT-13a,CAT-13i,20.36863192748177,0.053612301052248096,20.64569420081112,0.05040069264252204,-0.27706227332935307,0.07358334487479391,-0.42999999999999877 +CAT-13a,CAT-13o,-8.395498875412915,0.05077561377487465,-9.240498307660816,0.0493833767641573,0.8449994322479001,0.07082994320798197,0.3000000000000005 +CAT-13b,CAT-13h,13.219274369425273,0.051618225762859675,17.133663060917886,0.049889384685068504,-3.9143886914926127,0.07178712931410684,-0.5099999999999998 +CAT-13c,CAT-13f,21.38343123053319,0.061998396935919825,23.68322825115919,0.06120798591466872,-2.299797020626001,0.08712186156387017,0.2299999999999996 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+mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +1h1r,Clc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-9.119196953076973,0.04843849815287028,-7.669999999999999 +1h1q,c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-7.489317953152523,0.0369543783844023,-8.18 +17,Brc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-8.339430003740427,0.05530445160281951,-7.04 +1oiu,NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-10.929923964886115,0.053263654901643726,-9.08 +1oi9,Oc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.488647263933448,0.04133596123806986,-9.74 +1h1s,NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-10.92229973963719,0.04781885459330999,-11.25 +32,COc1cc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)ccc1S(N)(=O)=O,-9.09694348998183,0.05043323696401406,-9.75 +31,C[S@](=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-8.448477892371889,0.05160149630338216,-9.54 +29,CN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.893541219427888,0.05980611634073977,-9.88 +1oiy,NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.391595566716916,0.03879748057590601,-9.79 +26,COc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-8.801241453177942,0.04561118268775401,-8.43 +20,OCc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-8.365441288836323,0.047818259423124454,-8.72 +21,COc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-7.884056575281669,0.05298822078765704,-7.829999999999999 +22,CSc1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1,-6.323298408057688,0.0496707682043237,-7.86 +28,CNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-11.515352107975838,0.05395122924470281,-11.11 +30,CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1,-9.671236119745345,0.05026608905894409,-9.81 diff --git a/summaries/jan_14_2026/jacs_set/jnk1/README.md b/summaries/jan_14_2026/jacs_set/jnk1/README.md new file mode 100644 index 0000000..050bfc6 --- /dev/null +++ b/summaries/jan_14_2026/jacs_set/jnk1/README.md @@ -0,0 +1,39 @@ +# Jnk1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.06 +- RMSE: 1.18 +- R²: 0.56 +- Kendall 𝜏: 0.60 +- Spearman ρ: 0.76 + +## 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 7.21 Hours +- Average Time Per Edge: 0.20 Hours +- Total Nanoseconds Simulated: 3251.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/jacs_set/jnk1/ddg_results.csv 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+23,O=C([O-])c1sc2ccccc2c1CCCOc1cccc2ccccc12,-8.894331995502709,0.06040843454652443,-8.83 +64,O=C([O-])c1sc2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-9.9647065131058,0.06829451587880862,-9.5 +62,O=C([O-])c1sc2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-6.733009945435065,0.07211283900038537,-7.959999999999999 +57,Cn1c(C(=O)[O-])c(CCCOc2cccc3ccccc23)c2ccccc21,-8.942046828807582,0.07045576744916979,-9.04 +54,O=C([O-])c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12,-9.510192238137648,0.06919216488890413,-9.78 +66,O=C([O-])c1sc2c(Cl)cccc2c1CCCOc1cccc2ccccc12,-10.230797908620074,0.06886118518867256,-8.43 +44,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Cl)c2ccccc12,-8.697752519308862,0.05496207053187043,-8.67 +51,O=C([O-])c1[nH]c2cccc(Cl)c2c1CCCOc1cccc2ccccc12,-7.270707852567434,0.06934429745791777,-8.45 +26,O=C([O-])c1oc2ccccc2c1CCCOc1cccc2ccccc12,-9.082466868652508,0.06452289049040767,-8.24 +68,O=C([O-])c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12,-7.871551497233555,0.07253568713115588,-7.690000000000001 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+33,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(Cl)cc1,-7.240085469394376,0.04764538816497524,-6.88 +42,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12,-7.995099085411329,0.05337198796568898,-8.9 +45,O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2,-8.337403341114028,0.05412224220535395,-8.95 +30 flip,Cc1cccc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)c1,-6.058537241692421,0.06708916618591956,-7.85 +37,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)cc(C)c1Cl,-9.017859669715978,0.06192194877413175,-8.95 +34,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc(C(F)(F)F)cc1,-7.376905418219221,0.06445374950727976,-6.87 +46 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2c(c1)CCC2,-6.299674442226726,0.07459266641803713,-7.6 +43 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2ccccc2c1,-5.8734168336597445,0.0611490625714098,-7.03 +35,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)ccc1Cl,-8.10688677438644,0.055829700345470475,-8.81 +36,CCc1cc(OCCCc2c(C(=O)[O-])[nH]c3ccccc23)ccc1Cl,-9.533978574803196,0.06549600385496923,-8.18 +47 flip,O=C([O-])c1[nH]c2ccccc2c1CCCOc1ccc2ncccc2c1,-4.504229743511731,0.06954711771749161,-5.78 +52,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)ccc1Cl,-9.367226877006052,0.06220605482444851,-9.23 +50,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cccc(Cl)c23)cc(C)c1Cl,-8.473560533082374,0.05966709279918737,-9.33 +49,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cccc(Cl)c23)ccc1Cl,-8.036886505058327,0.06392264799250863,-8.36 +65,Cc1cc(OCCCc2c(C(=O)[O-])sc3c(Cl)cccc23)cc(C)c1Cl,-11.034994002370599,0.07255396464082746,-8.41 +61,Cc1cc(OCCCc2c(C(=O)[O-])sc3cccc(Cl)c23)cc(C)c1Cl,-8.87547352035119,0.07436260997728908,-8.08 +53,Cc1cc(OCCCc2c(C(=O)[O-])[nH]c3cc(Cl)ccc23)cc(C)c1Cl,-10.253696033038274,0.060401899089931856,-9.96 +58,Cc1cc(OCCCc2c(C(=O)[O-])n(C)c3cc(Cl)ccc23)cc(C)c1Cl,-11.20355728689424,0.0688322906482108,-9.41 +56,Cc1cc(OCCCc2c(C(=O)[O-])n(C)c3ccccc23)cc(C)c1Cl,-9.958769070490408,0.07242134003032913,-9.26 +63,Cc1cc(OCCCc2c(C(=O)[O-])sc3cc(Cl)ccc23)cc(C)c1Cl,-10.733206552083747,0.07213665478895673,-9.06 +67,Cc1cc(OCCCc2c(C(=O)[O-])oc3ccccc23)cc(C)c1Cl,-9.924446472635951,0.06805536414854299,-7.58 +60,Cc1cc(OCCCc2c(C(=O)[O-])sc3ccccc23)cc(C)c1Cl,-9.894417036142334,0.0635144782718009,-8.92 diff --git a/summaries/jan_14_2026/jacs_set/p38/README.md b/summaries/jan_14_2026/jacs_set/p38/README.md new file mode 100644 index 0000000..365d6db --- /dev/null +++ b/summaries/jan_14_2026/jacs_set/p38/README.md @@ -0,0 +1,39 @@ +# P38 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.96 +- RMSE: 1.15 +- R²: 0.43 +- Kendall 𝜏: 0.45 +- Spearman ρ: 0.65 + +## System Details +- Ligands: 34 +- Host Atoms: 5651 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 16.14 Hours +- Average Time Per Edge: 0.27 Hours +- Total Nanoseconds Simulated: 7202.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/jacs_set/p38/ddg_results.csv b/summaries/jan_14_2026/jacs_set/p38/ddg_results.csv new file mode 100644 index 0000000..c38da6f --- /dev/null +++ b/summaries/jan_14_2026/jacs_set/p38/ddg_results.csv @@ -0,0 +1,61 @@ +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) +2bb,2v,23.296219727757062,0.05866640381815883,22.12818407178886,0.05816142337853632,1.1680356559682044,0.08261052055502756,0.08999999999999947 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0000000..22918d9 --- /dev/null +++ b/summaries/jan_14_2026/janssen_bace/bace_p3_arg368_in/README.md @@ -0,0 +1,39 @@ +# Bace P3 Arg368 In Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.22 +- RMSE: 1.49 +- R²: 0.59 +- Kendall 𝜏: 0.51 +- Spearman ρ: 0.72 + +## System Details +- Ligands: 21 +- Host Atoms: 6036 +- Map Details: + - Edges: 32 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 11 + - Mean Dummy Atoms: 6.9 + - Median Dummy Atoms: 7.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 10.00 Hours +- Average Time Per Edge: 0.31 Hours +- Total Nanoseconds Simulated: 4256.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/janssen_bace/bace_p3_arg368_in/ddg_results.csv b/summaries/jan_14_2026/janssen_bace/bace_p3_arg368_in/ddg_results.csv new file mode 100644 index 0000000..7d42d30 --- /dev/null +++ b/summaries/jan_14_2026/janssen_bace/bace_p3_arg368_in/ddg_results.csv @@ -0,0 +1,33 @@ +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) +17b,17d,11.54980493503224,0.052928214938469,12.223145416583028,0.05033010463227638,-0.6733404815507879,0.0730377667297451,0.1909999999999979 +17c,17d,13.16217353345517,0.05579996898564976,13.129070815024651,0.05571701479391363,0.03310271843052047,0.07885443726477709,0.35469999999999796 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+12,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(Cl)c4)cc32)[NH+]=C1N,-9.77830351560252,0.0462744834711729,-10.4569 +24,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C(F)(F)F)c4)cc32)[NH+]=C1N,-9.129808793771723,0.04707409930706384,-9.78584 +27,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(F)c4)cc32)[NH+]=C1N,-8.942994738146028,0.04404461165893333,-9.61238 +16,COc1ccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)cc1,-9.62496126255529,0.05066552457192271,-7.05774 +15,COc1ccccc1-c1ccc2c(c1)[C@@]1(CC(C)(C)O2)[NH+]=C(N)N(C)C1=O,-9.762524369317429,0.04863476807151299,-7.91744 +22,CC(C)Oc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-8.811818967632263,0.06463837400550924,-7.60692 +26,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)[NH+]=C1N,-8.45645190705494,0.04905231033423234,-10.3651 +13,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccc(C#N)c4)cc32)[NH+]=C1N,-10.069834466988501,0.03454981030431481,-9.64326 +14,COc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-8.58414833754637,0.05211295361867509,-9.83624 +21,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cc(Cl)ccc4F)cc32)[NH+]=C1N,-9.90058187705433,0.05203415393314396,-10.2153 +40,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4ccns4)cc32)[NH+]=C1N,-7.904944306386371,0.056325837737658736,-8.64597 +36,CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-11.699504018367886,0.047502829999727096,-10.9787 +18,COc1cc(F)cc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-9.244772048856321,0.06113564394370739,-9.90099 +35,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(C(F)(F)F)c4)cc32)[NH+]=C1N,-9.227268125023757,0.04591198299744269,-9.88176 +19,COc1ccc(F)c(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-9.05611522472958,0.06443553212780578,-9.91084 +23,CCOc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-8.876185184783612,0.05804225381382332,-9.81896 +37,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccnc4F)cc32)[NH+]=C1N,-9.0470222004016,0.05583253594825425,-9.45002 +33,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4ccncc4)cc32)[NH+]=C1N,-8.956091509272193,0.05157637117353794,-7.13992 +31,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cccnc4)cc32)[NH+]=C1N,-8.71777389016783,0.05226820464680288,-9.53354 +17,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)[NH+]=C1N,-10.81339585273821,0.05748758056315934,-10.3651 +20,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cc(F)cc(Cl)c4)cc32)[NH+]=C1N,-10.071678112829286,0.05504445143326659,-10.1676 +38,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(F)c4)cc32)[NH+]=C1N,-9.29638069491166,0.0507028385690149,-9.38493 +25,CSc1cccc(-c2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)c1,-8.564931196205649,0.053972482398928504,-8.87004 +1a,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(Br)cc32)[NH+]=C1N,-6.9622943559683526,0.04404847201814131,-6.08468 +28,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(C4CCCCC4)cc32)[NH+]=C1N,-9.230847017582585,0.0625182024712019,-8.997 +29,CC(C)COc1ccc2c(c1)[C@@]1(CC(C)(C)O2)[NH+]=C(N)N(C)C1=O,-8.677191196594315,0.06463470572364602,-8.73567 +39,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncnc4)cc32)[NH+]=C1N,-8.405678656786796,0.049131859068162816,-9.36077 +30,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)[NH+]=C1N,-8.546973251180427,0.06010024316300872,-6.94738 +34,CN1C(=O)[C@]2(CC(C)(C)Oc3ccc(-c4cncc(Cl)c4)cc32)[NH+]=C1N,-9.906504406860558,0.03747023567925144,-10.2494 +41,Cc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(CC(C)(C)O3)[NH+]=C(N)N(C)C2=O)o1,-9.310927901395145,0.06405654526293705,-9.10997 diff --git a/summaries/jan_14_2026/janssen_bace/keranen_p2/README.md b/summaries/jan_14_2026/janssen_bace/keranen_p2/README.md new file mode 100644 index 0000000..4e88d8f --- /dev/null +++ b/summaries/jan_14_2026/janssen_bace/keranen_p2/README.md @@ -0,0 +1,39 @@ +# Keranen P2 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.59 +- RMSE: 0.66 +- R²: 0.00 +- Kendall 𝜏: 0.02 +- Spearman ρ: 0.02 + +## System Details +- Ligands: 12 +- Host Atoms: 6003 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 4.49 Hours +- Average Time Per Edge: 0.24 Hours +- Total Nanoseconds Simulated: 1767.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/janssen_bace/keranen_p2/ddg_results.csv b/summaries/jan_14_2026/janssen_bace/keranen_p2/ddg_results.csv new file mode 100644 index 0000000..c6abda4 --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +30,31,2.3197290411027827,0.04279976830755327,2.4509239257919315,0.04221054852426328,-0.1311948846891492,0.06011281538823004,0.0 +29,36 out,-1.9470120584909119,0.05286268364894196,-3.955335249831156,0.049678290872419074,2.008323191340244,0.07254237317990632,-0.3699999999999997 +29,31,5.956709513182233,0.05143524930230565,5.862274152018132,0.0501956133488124,0.09443536116410085,0.07186921782135802,-0.3699999999999997 +29,32,8.62136565178201,0.056951483194963896,8.803787983713578,0.05513590902764004,-0.18242233193156807,0.07926815187961968,-0.3699999999999997 +29,34,14.578777385752115,0.0552104980240728,14.264658704859508,0.05325196895184554,0.31411868089260714,0.07670704849826036,-0.16000000000000036 +29,35,30.780602111494527,0.06801248209774155,29.731066856603114,0.06629435472391908,1.049535254891412,0.0949770455918504,0.18000000000000063 +31,32,2.779816971257473,0.04078194784214439,3.350530692287862,0.04094358270614764,-0.5707137210303892,0.05778878986978822,0.0 +30,32,4.564681915986413,0.05799427224631915,5.1705020994598545,0.057146475400125504,-0.6058201834734414,0.08141901045847545,0.0 +30,34,24.918932225081498,0.06446683537404393,25.016801678450896,0.062318368017201795,-0.09786945336939668,0.08966354808656349,0.20999999999999933 +33,37 out,-14.339547218534188,0.0555141697369976,-13.764150825285599,0.05462112861190748,-0.575396393248589,0.0778799764536862,-0.32000000000000073 +33,39 out,-13.284759212847135,0.06137542616306858,-12.490518500042517,0.05887663936102445,-0.7942407128046177,0.08504940681243119,0.5600000000000005 +36 out,28 out,-1.7455588438153495,0.03558131593193818,-1.8409707481777444,0.03777289455279296,0.09541190436239493,0.051892404129552656,-0.12999999999999998 +33,35,22.06557943834087,0.07062754677507994,21.8589481635455,0.0714289999154762,0.20663127479536983,0.10045074610171498,0.4300000000000005 +34,39 out,-20.054693778427055,0.06146145663037017,-19.714208399261068,0.061448211471685825,-0.3404853791659902,0.08691026029299358,0.470000000000001 +37 out,28 out,0.9427535108079509,0.036840780309211986,0.4018634601517996,0.03679933887038505,0.5408900506561514,0.052071435884648444,0.07000000000000091 +36 out,38 out,0.888760478678561,0.041380385003179615,1.1441366231422139,0.04085204851476714,-0.2553761444636529,0.05814831150484304,-0.12999999999999998 +39 out,28 out,2.0690548139467104,0.03395942485693594,1.3913404294146485,0.03500295463188067,0.6777143845320617,0.048769348668762987,-0.8100000000000003 +37 out,38 out,2.6216796773065463,0.041553443962349924,3.4118139251621997,0.03922668394572173,-0.7901342478556534,0.0571438661494801,0.07000000000000091 +35,38 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a/summaries/jan_14_2026/mcs_docking_set/hne_negative_1/dg_results.csv b/summaries/jan_14_2026/mcs_docking_set/hne_negative_1/dg_results.csv new file mode 100644 index 0000000..2763834 --- /dev/null +++ b/summaries/jan_14_2026/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,-12.221825813804564,0.040395342209561286,-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,-11.152774186195435,0.04039534220956114,-11.536 diff --git a/summaries/jan_14_2026/mcs_docking_set/hne_neutral/README.md b/summaries/jan_14_2026/mcs_docking_set/hne_neutral/README.md new file mode 100644 index 0000000..dead4d2 --- /dev/null +++ b/summaries/jan_14_2026/mcs_docking_set/hne_neutral/README.md @@ -0,0 +1,39 @@ +# Hne Map Charge 0 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.77 +- RMSE: 0.98 +- R²: 0.71 +- Kendall 𝜏: 0.76 +- Spearman ρ: 0.89 + +## 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 6.14 Hours +- Average Time Per Edge: 0.26 Hours +- Total Nanoseconds Simulated: 2828.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/mcs_docking_set/hne_neutral/ddg_results.csv b/summaries/jan_14_2026/mcs_docking_set/hne_neutral/ddg_results.csv new file mode 100644 index 0000000..63cd6c4 --- /dev/null +++ b/summaries/jan_14_2026/mcs_docking_set/hne_neutral/ddg_results.csv @@ -0,0 +1,25 @@ +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) +18,20,-3.9211313057906403,0.03760479107388129,-3.18296382126463,0.03771084377127969,-0.7381674845260101,0.05325624892585025,0.2552000000000012 +14,17,-4.703466103630561,0.040386015758849564,-4.462771506830406,0.03876767896083221,-0.2406945968001541,0.05598181133979319,-1.0885000000000007 +14,15,-14.743625988967691,0.056742659602737854,-14.798152611254629,0.06183373354120322,0.05452662228693754,0.08392341760460366,-1.9527000000000008 +14,22,-9.456557900293147,0.06549220662302445,-8.562549737494704,0.06593710838099057,-0.894008162798444,0.09293509234944261,-1.0358000000000007 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Mdw5Um?qiq#4>r!o7ytkO literal 0 HcmV?d00001 diff --git a/summaries/jan_14_2026/mcs_docking_set/renin/dg_results.csv b/summaries/jan_14_2026/mcs_docking_set/renin/dg_results.csv new file mode 100644 index 0000000..52e7c84 --- /dev/null +++ b/summaries/jan_14_2026/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,-9.597482410965824,0.04994454360337412,-9.60566 +b1i2c,O=C(c1c(Oc2cccc(C(F)(F)F)c2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-6.812235436623263,0.07201622397013488,-6.88372 +b1i2h,O=C(c1c(Oc2cccc(F)c2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-10.420331775990219,0.049587471435164045,-9.82353 +b1i2a,O=C(c1c(Oc2ccccc2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-9.689715707712729,0.040574642307980656,-8.69953 +b1i1,O=C(c1c(N2CCCCC2)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-6.728197561438385,0.08208894526935452,-7.39449 +b1i2e,Cc1ccccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-11.235782463962192,0.04534451824718947,-10.4744 +b1i2j,Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-12.2621998880498,0.06439417341213254,-11.3246 +b1i2k,Cc1cccc(F)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-10.320635838637108,0.05690118062199951,-10.6355 +b1i2d,COc1ccccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-9.745795472076006,0.06435691905293428,-8.41399 +b1i2g,Cc1cccc(Oc2c(C(=O)N3CC[NH2+]CC3)c3ccccc3n2-c2ccccc2)c1,-9.367002838940078,0.052717901481133755,-8.338 +b1i4b,O=C(c1c(Oc2ccccc2)n(-c2ccc(F)cc2)c2ccccc12)N1CC[NH2+]CC1,-9.919283852129197,0.0500162109754273,-8.39094 +b1i4a,O=C(c1c(Oc2ccccc2)n(-c2ccccn2)c2ccccc12)N1CC[NH2+]CC1,-8.27767690232689,0.051770030650687165,-7.23542 +b1i5a,COc1ccc2c(C(=O)N3CC[NH2+]CC3)c(Oc3cc(F)ccc3C)n(-c3ccccc3)c2c1,-13.786111531433244,0.06747861948811218,-10.3953 +b1i5b,COc1ccc2c(c1)c(C(=O)N1CC[NH2+]CC1)c(Oc1cc(F)ccc1C)n2-c1ccccc1,-12.27823410831274,0.07852801026017728,-8.00772 +b1i2i,Cc1cccc(C)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-10.141012756621457,0.06178222713230348,-9.81412 +b1i5d,Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cc(C(N)=O)ccc2n1-c1ccccc1,-10.701400237775605,0.07925915668716485,-11.2166 +b1i2n,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1,-8.972763689778338,0.0468891459067519,-10.9765 +b1i2o,O=C(c1c(Cc2c(F)cccc2Cl)n(-c2ccccc2)c2ccccc12)N1CC[NH2+]CC1,-10.077709898387754,0.05799754411811862,-10.5657 +b1i4i,COc1ccc(-n2c(Cc3cccc(F)c3C)c(C(=O)N3CC[NH2+]CC3)c3ccccc32)cn1,-7.994167373937189,0.055482635883382925,-8.7908 +b1i5h,COc1ccc2c(C(=O)N3CC[NH2+]CC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1,-10.396922370585363,0.05996751007271246,-10.8059 +b1i4e,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1C1CCCCC1,-8.5435135845976,0.06925690656020944,-10.1889 +b1i4g,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1C1CCOCC1,-7.217004335918577,0.07371271121786242,-8.35437 +b1i5n,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccc(OCCO)cc2n1-c1ccccc1,-8.687306344910603,0.060497661586563736,-10.2436 +b1i5o,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccc(S(C)(=O)=O)cc2n1-c1ccccc1,-6.236905113060976,0.06787410550554081,-10.0361 +b1i5c,Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cc(O)ccc2n1-c1ccccc1,-13.83847451671485,0.07169820955444117,-11.8676 +b1i5i,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccc(O)cc2n1-c1ccccc1,-10.563630324937384,0.05961569918371676,-11.4568 +b1i5j,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2cc(O)ccc2n1-c1ccccc1,-11.25991273499311,0.06187545637073208,-11.4568 +b1i5l,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2cccc(F)c2n1-c1ccccc1,-8.49092968558572,0.06533172746612043,-9.653 +b1i5k_xray,Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2c(C)c(O)ccc2n1-c1ccccc1,-9.354851243597787,0.06686418205066041,-11.8676 diff --git a/summaries/jan_14_2026/merck/cdk8/README.md b/summaries/jan_14_2026/merck/cdk8/README.md new file mode 100644 index 0000000..59b0832 --- /dev/null +++ b/summaries/jan_14_2026/merck/cdk8/README.md @@ -0,0 +1,39 @@ +# Cdk8 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.43 +- RMSE: 1.64 +- R²: 0.71 +- Kendall 𝜏: 0.67 +- Spearman ρ: 0.84 + +## System Details +- Ligands: 32 +- Host Atoms: 10498 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 27.35 Hours +- Average Time Per Edge: 0.48 Hours +- Total Nanoseconds Simulated: 8014.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/merck/cdk8/ddg_results.csv b/summaries/jan_14_2026/merck/cdk8/ddg_results.csv new file mode 100644 index 0000000..9b55ce1 --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +16-flipped,17-flipped,18.92980570994176,0.06535041279042793,17.83864690290499,0.0629808921697506,1.0911588070367702,0.09075940298601064,0.29739999999999983 +15,18-flipped,6.591924685216058,0.06676197708734462,9.042087519469277,0.06569837444290698,-2.4501628342532182,0.0936666322072676,-3.2907700000000006 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[be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 13.12 Hours +- Average Time Per Edge: 0.19 Hours +- Total Nanoseconds Simulated: 7184.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/merck/hif2a/ddg_results.csv b/summaries/jan_14_2026/merck/hif2a/ddg_results.csv new file mode 100644 index 0000000..12ce001 --- /dev/null +++ b/summaries/jan_14_2026/merck/hif2a/ddg_results.csv @@ -0,0 +1,71 @@ +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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b/summaries/jan_14_2026/merck/tnks2_neutral/README.md @@ -0,0 +1,39 @@ +# Tnks2 Map Charge 0 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.71 +- RMSE: 0.91 +- R²: 0.27 +- Kendall 𝜏: 0.30 +- Spearman ρ: 0.44 + +## System Details +- Ligands: 21 +- Host Atoms: 3286 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 4.83 Hours +- Average Time Per Edge: 0.15 Hours +- Total Nanoseconds Simulated: 2474.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - Equilibration Steps: 200000 + - Steps Per Frame: 400 + - Production Ns: 2 + - Target Overlap: 0.667 + - Water Sampling: 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zGc>)$M~<%?979AO@;dadS^0BD!`Rx1j*yoW4G?}bt8dK{7xl*7fqxyhUq7!E!YY+; w$=^E9;Awd(~+0xbV;O}zh)C5G|oww|uWwhhNdNU=iZ@NvlmiPM+=3*@DPp8x;= literal 0 HcmV?d00001 diff --git a/summaries/jan_14_2026/merck/tnks2_neutral/dg_results.csv b/summaries/jan_14_2026/merck/tnks2_neutral/dg_results.csv new file mode 100644 index 0000000..048ed3b --- /dev/null +++ b/summaries/jan_14_2026/merck/tnks2_neutral/dg_results.csv @@ -0,0 +1,22 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +3a,CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-11.072051502642331,0.05495788228035676,-10.9965 +3b,CC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-10.279625265673143,0.05254936968544155,-11.5193 +1a,O=c1[nH]c(-c2ccccc2)nc2ccccc12,-8.354398276405757,0.049687654908595516,-8.55056 +1b,COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-9.889051657294019,0.05662961705225921,-9.93717 +5a,CC(C)(O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,-10.876125283639523,0.04513305181460481,-10.7585 +5b,CC(C)(O)c1ccc(-c2nc3cccc(F)c3c(=O)[nH]2)cc1,-11.261278430955763,0.042778151806229105,-10.4744 +5d,CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-10.068642887150348,0.0437715403237095,-10.8851 +5j,CC(C)(O)c1ccc(-c2nc3ccc(F)c(F)c3c(=O)[nH]2)cc1,-11.069400725363918,0.04104112877860788,-11.0844 +5c,CC(C)(O)c1ccc(-c2nc3cccc(Cl)c3c(=O)[nH]2)cc1,-10.811209290910664,0.056346653181972746,-9.96041 +7,CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)nc1,-9.886459824665227,0.04562044783987045,-8.39681 +5n,CC(C)(OCCO)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-10.193713391935054,0.04972651777355546,-10.7146 +5e,CC(C)(O)c1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1,-9.620460772886616,0.03928905007916875,-10.1076 +5k,CC(C)(O)c1ccc(-c2nc3c(F)cc(F)cc3c(=O)[nH]2)cc1,-10.562535138992057,0.04232684657275463,-10.9634 +5f,CC(C)(O)c1ccc(-c2nc3c(F)cccc3c(=O)[nH]2)cc1,-11.461912187554352,0.03149062288175452,-10.2631 +5g,CC(C)(O)c1ccc(-c2nc3c(Cl)cccc3c(=O)[nH]2)cc1,-12.039737891859575,0.04742898783585807,-10.806 +5h,COc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12,-10.179386772368646,0.04232849970651472,-10.0498 +5i,Cc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12,-11.635206476821875,0.041284632982790025,-12.0789 +5p,COCCOC(C)(C)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,-10.214355210459605,0.06201762040376728,-10.5033 +5l,CC(C)(O)c1ccc(-c2nc3c(F)ccc(F)c3c(=O)[nH]2)cc1,-11.708109691441122,0.04575229305204122,-10.0926 +5m,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12,-10.78499601085975,0.04888258116471232,-12.6889 +5o_adjust,Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)OCCO)cc3)nc12,-10.900693310120602,0.0560067602970198,-12.038 diff --git a/summaries/jan_14_2026/merck/tnks2_positive_1/README.md b/summaries/jan_14_2026/merck/tnks2_positive_1/README.md new file mode 100644 index 0000000..35f9292 --- /dev/null +++ b/summaries/jan_14_2026/merck/tnks2_positive_1/README.md @@ -0,0 +1,39 @@ +# Tnks2 Map Charge 1 + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.85 +- RMSE: 0.93 +- R²: 0.06 +- Kendall 𝜏: 0.07 +- Spearman ρ: 0.03 + +## System Details +- Ligands: 6 +- Host Atoms: 3286 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.52 Hours +- Average Time Per Edge: 0.17 Hours +- Total Nanoseconds Simulated: 752.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/merck/tnks2_positive_1/ddg_results.csv b/summaries/jan_14_2026/merck/tnks2_positive_1/ddg_results.csv new file mode 100644 index 0000000..d317801 --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +8c_adjust,8d,-0.9277393144566132,0.03428204418712654,-0.663013426108598,0.034112021123703734,-0.26472588834801514,0.04836205680894999,-2.366499999999999 +8b,8a,-0.31014247372233317,0.04602813835775428,-0.9776493997507346,0.04775958688609393,0.6675069260284014,0.06632923684327241,1.1240000000000012 +8c_adjust,8e,10.014657999123184,0.0525255262831674,10.066747221733861,0.048999134627625354,-0.052089222610677194,0.07183206878254213,-0.12060000000000119 +8d,8f,9.957374388829795,0.050953940148010454,9.932868130292167,0.050721229922982454,0.024506258537627022,0.07189539054422808,0.6784000000000001 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+8,Cc1ccncc1-c1cccc2c(N)c(C(N)=O)nnc12,-8.52969966308035,0.04165941471715774,-9.60639 +9 flip,NC(=O)c1nnc2c(-c3ccc4cc[nH]c4c3)cccc2c1N,-9.355496959223702,0.04900325107628175,-8.33091 diff --git a/summaries/jan_14_2026/miscellaneous_set/cdk8/README.md b/summaries/jan_14_2026/miscellaneous_set/cdk8/README.md new file mode 100644 index 0000000..b808209 --- /dev/null +++ b/summaries/jan_14_2026/miscellaneous_set/cdk8/README.md @@ -0,0 +1,39 @@ +# Cdk8 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.53 +- RMSE: 1.77 +- R²: 0.00 +- Kendall 𝜏: -0.02 +- Spearman ρ: -0.14 + +## System Details +- Ligands: 10 +- Host Atoms: 10498 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 4.84 Hours +- Average Time Per Edge: 0.30 Hours +- Total Nanoseconds Simulated: 1357.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/miscellaneous_set/cdk8/ddg_results.csv b/summaries/jan_14_2026/miscellaneous_set/cdk8/ddg_results.csv new file mode 100644 index 0000000..33f2c5c --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) 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+19,CC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-13.098475477515931,0.04202181307941586,-10.2248 +15,CN(C)C(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-10.105377319329818,0.05182408591749993,-9.72018 +21,O=C(c1cc2c(Oc3ccc(Cl)cc3)cncc2s1)C1CC1,-10.576458417984849,0.049363967140915184,-9.86234 +22,CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1,-10.109034247093726,0.03998676356010436,-11.2901 +20,CCC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-11.991889299705722,0.04069715191862423,-10.2831 +17,O=C(NC1CC1)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-7.887268153569501,0.05276193696716244,-10.3953 +16,CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,-7.803109743457837,0.04954791388084046,-10.6355 diff --git a/summaries/jan_14_2026/miscellaneous_set/faah/README.md b/summaries/jan_14_2026/miscellaneous_set/faah/README.md new file mode 100644 index 0000000..e6dddd2 --- /dev/null +++ b/summaries/jan_14_2026/miscellaneous_set/faah/README.md @@ -0,0 +1,39 @@ +# Faah Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.98 +- RMSE: 1.19 +- R²: 0.56 +- Kendall 𝜏: 0.32 +- Spearman ρ: 0.44 + +## System Details +- Ligands: 24 +- Host Atoms: 8440 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 9.69 Hours +- Average Time Per Edge: 0.24 Hours +- Total Nanoseconds Simulated: 3738.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/miscellaneous_set/faah/ddg_results.csv b/summaries/jan_14_2026/miscellaneous_set/faah/ddg_results.csv new file mode 100644 index 0000000..7cc5c4e --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +11,12,3.2879997463469866,0.04847715525878926,4.846697059803434,0.046731876100410186,-1.5586973134564472,0.06733426190171575,1.0765999999999996 +14,20,7.632436896372697,0.05050228816356683,6.579371681285368,0.050024651238762693,1.0530652150873299,0.0710840828970578,1.0212900000000014 +14,19,1.2997401709552319,0.0521263852124642,2.4765466005310235,0.054002252739410624,-1.1768064295757914,0.07505600133399987,-0.12979999999999955 +11,25,6.089591833279577,0.06414893510835118,5.991129489761759,0.06321807669980722,0.09846234351781821,0.0900644829950084,0.0847999999999998 +11,24,9.725596025735854,0.06155114255780745,9.775115447923321,0.06184930903812563,-0.04951942218746779,0.08725755084040066,0.4954999999999999 +12,27,5.510394751383232,0.06564430146906176,5.4825684418394065,0.06582046101836582,0.027826309543825638,0.09295970849799004,-0.14149999999999835 +14,30,-0.39115703949199343,0.05323547262964347,3.01528022552682,0.0569862259358899,-3.4064372650188135,0.07798362323281606,-2.06142 +15,14,5.7768835575011,0.03997652393493777,1.0803140237009425,0.0421603027761586,4.696569533800157,0.058100030947479016,0.7477499999999996 +19,30,6.254218685382524,0.05241561784648973,7.899966357795511,0.05418648575053607,-1.6457476724129871,0.07538947030071443,-1.9316200000000003 +22,28,-2.4313850990940757,0.05465577891444825,-0.6634899435169223,0.053635391560738856,-1.7678951555771534,0.07657682023052943,-1.6167200000000008 +22,29,2.9470771092040966,0.04900291366785589,5.597129347961127,0.05086851745433318,-2.650052238757031,0.07063208630602055,-0.8336199999999991 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+12,O[C@@H](CNc1cc(-c2ccc(SC(F)(F)F)cc2)ncn1)c1ccccc1,-12.46089793315244,0.048037553898200615,-11.0462 +14,O[C@@H](CNc1cc(-c2ccc(F)cc2)ncn1)c1ccccc1,-6.520681068413194,0.03003543899397504,-7.84252 +20,Cc1ccccc1-c1cc(NC[C@H](O)c2ccccc2)ncn1,-5.744415167855407,0.04719183044940548,-6.82123 +19,COc1cccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)c1,-7.728622347969794,0.05039389195666716,-7.972320000000001 +25,CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1Cl,-10.399578149432928,0.05543871293543585,-12.038 +24,CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1C(F)(F)F,-11.126038765278967,0.06729512577334389,-11.6273 +27,O[C@@H](CNc1cc(-c2ccc(OCC(F)(F)F)c(F)c2)ncn1)c1ccccc1,-11.997157470172352,0.06623813312570871,-11.1877 +30,O[C@@H](CNc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)ncn1)c1ccccc1,-9.713401940383054,0.04818980763398188,-9.90394 +15,N#CCc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1,-11.205477550996337,0.03860713184326565,-8.59027 +22,COc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1C,-8.24882717563378,0.04826480994286256,-9.97238 +28,CC(=O)c1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1F,-10.559028586985837,0.04026673771728177,-11.5891 +29,O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(F)c2)ncn1)c1ccccc1,-10.745793357339574,0.052354831961009166,-10.806 +31,O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccccc1,-11.051781161532352,0.05780741625982112,-11.2901 +23,O[C@@H](CNc1cc(-c2ccc(OC(F)(F)F)c(F)c2)ncn1)c1ccccc1,-11.486156753271691,0.054748789057157285,-10.6737 +26,CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1F,-10.724136627979101,0.04858258606463344,-10.6737 +2,Cc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1,-7.583723470244837,0.04229583328729482,-8.66521 +39,O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1ccc(F)c(F)c1,-12.4050638918095,0.05645054619419478,-10.7146 +33 (Saha 2018),O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)c(Cl)c2)ncn1)c1cccc(F)c1,-11.611353471400609,0.05204514059457257,-9.73619 +4,CC(C)c1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1,-11.121251842523906,0.03977929247584431,-11.3247 +6,O[C@@H](CNc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)c1ccccc1,-10.013464061200533,0.03468365381630219,-10.4205 +6MRG ligand,O[C@@H](CNc1cc(-c2ccc3c(c2)OCCO3)ncn1)c1ccccc1,-9.538787883269277,0.05623826970639139,-10.2873 +9,O[C@@H](CNc1cc(-c2ccc(OCC(F)(F)F)cc2)ncn1)c1ccccc1,-12.488875402130748,0.04713747844290516,-10.5657 +fig 3,O[C@@H](CNc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)c1ccccc1,-11.151018662108394,0.048324255636656724,-10.5996 diff --git a/summaries/jan_14_2026/miscellaneous_set/galectin/README.md b/summaries/jan_14_2026/miscellaneous_set/galectin/README.md new file mode 100644 index 0000000..dccdb8a --- /dev/null +++ b/summaries/jan_14_2026/miscellaneous_set/galectin/README.md @@ -0,0 +1,39 @@ +# Galectin Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.70 +- RMSE: 0.94 +- R²: 0.56 +- Kendall 𝜏: 0.49 +- Spearman ρ: 0.69 + +## System Details +- Ligands: 26 +- Host Atoms: 2225 +- Map Details: + - Edges: 45 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 15 + - Mean Dummy Atoms: 4.4 + - Median Dummy Atoms: 4.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 7.71 Hours +- Average Time Per Edge: 0.17 Hours +- Total Nanoseconds Simulated: 4006.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/miscellaneous_set/galectin/ddg_results.csv b/summaries/jan_14_2026/miscellaneous_set/galectin/ddg_results.csv new file mode 100644 index 0000000..6ebd40c --- /dev/null +++ b/summaries/jan_14_2026/miscellaneous_set/galectin/ddg_results.csv @@ -0,0 +1,46 @@ 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Protease Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.06 +- RMSE: 1.25 +- R²: 0.02 +- Kendall 𝜏: 0.12 +- Spearman ρ: 0.16 + +## System Details +- Ligands: 13 +- Host Atoms: 3128 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 5.29 Hours +- Average Time Per Edge: 0.24 Hours +- Total Nanoseconds Simulated: 2333.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/miscellaneous_set/hiv1_protease/ddg_results.csv b/summaries/jan_14_2026/miscellaneous_set/hiv1_protease/ddg_results.csv new file mode 100644 index 0000000..d156ef4 --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +10,11 (2cen),4.367220495091188,0.044439963959653654,5.128505878596438,0.04241762890702875,-0.76128538350525,0.061434238327090177,-0.5187000000000022 +11 (2cen),12,-6.00086674238333,0.042580408525456345,-6.253659535904744,0.04202648711406392,0.2527927935214148,0.05982739179793262,0.0564999999999998 +10,18,13.764827613295362,0.05046620240639366,14.173507489305214,0.04872342759780778,-0.4086798760098528,0.07014848524524182,-1.0326000000000004 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a/summaries/jan_14_2026/miscellaneous_set/hiv1_protease/dg_results.csv b/summaries/jan_14_2026/miscellaneous_set/hiv1_protease/dg_results.csv new file mode 100644 index 0000000..f25c0a1 --- /dev/null +++ b/summaries/jan_14_2026/miscellaneous_set/hiv1_protease/dg_results.csv @@ -0,0 +1,14 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +10,COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C,-9.723526635316407,0.049911468552486286,-10.806 +11 (2cen),COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C,-10.483606522911044,0.05154678648545672,-11.3247 +12,COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccncc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C,-10.263405736056027,0.05426564417191422,-11.2682 +18,COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cnccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C,-10.545844729164509,0.053029041466511356,-11.8386 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+20,COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cc3ccccc3s2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C,-10.963822139166883,0.05951473333401649,-11.536 +1,COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C,-10.93267836342365,0.038541592947346597,-11.7595 +9,COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C,-10.206917050428926,0.05437175316567922,-10.5033 diff --git a/summaries/jan_14_2026/miscellaneous_set/malt1/README.md b/summaries/jan_14_2026/miscellaneous_set/malt1/README.md new file mode 100644 index 0000000..61ffb35 --- /dev/null +++ b/summaries/jan_14_2026/miscellaneous_set/malt1/README.md @@ -0,0 +1,39 @@ +# Malt1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.16 +- RMSE: 1.47 +- R²: 0.45 +- Kendall 𝜏: 0.42 +- Spearman ρ: 0.53 + +## System Details +- Ligands: 10 +- Host Atoms: 6224 +- Map Details: + - Edges: 16 + - Min Dummy Atoms: 3 + - Max Dummy Atoms: 16 + - Mean Dummy Atoms: 10.6 + - Median Dummy Atoms: 12.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 4.76 Hours +- Average Time Per Edge: 0.30 Hours +- Total Nanoseconds Simulated: 1689.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/miscellaneous_set/malt1/ddg_results.csv b/summaries/jan_14_2026/miscellaneous_set/malt1/ddg_results.csv new file mode 100644 index 0000000..85bbb76 --- /dev/null +++ b/summaries/jan_14_2026/miscellaneous_set/malt1/ddg_results.csv @@ -0,0 +1,17 @@ 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b/summaries/jan_14_2026/scaffold_hopping_set/factor_xa/README.md new file mode 100644 index 0000000..59b79c9 --- /dev/null +++ b/summaries/jan_14_2026/scaffold_hopping_set/factor_xa/README.md @@ -0,0 +1,39 @@ +# Factor Xa Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.88 +- RMSE: 2.00 +- R²: 1.00 +- Kendall 𝜏: -1.00 +- Spearman ρ: -1.00 + +## System Details +- Ligands: 3 +- Host Atoms: 4426 +- Map Details: + - Edges: 3 + - Min Dummy Atoms: 5 + - Max Dummy Atoms: 10 + - Mean Dummy Atoms: 6.7 + - Median Dummy Atoms: 5.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.37 Hours +- Average Time Per Edge: 0.46 Hours +- Total Nanoseconds Simulated: 388.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/scaffold_hopping_set/factor_xa/ddg_results.csv b/summaries/jan_14_2026/scaffold_hopping_set/factor_xa/ddg_results.csv new file mode 100644 index 0000000..af9005d --- /dev/null +++ b/summaries/jan_14_2026/scaffold_hopping_set/factor_xa/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +4d,4c,-0.876211050590389,0.04506493821469758,-1.059041157393158,0.043863173610586205,0.18283010680276895,0.06288741253611042,-0.0699999999999992 +Edoxaban,4c,36.23716754017218,0.06959887466795832,39.02458738828852,0.06848528375349731,-2.78741984811634,0.09764341987990391,0.8000000000000002 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b/summaries/jan_14_2026/scaffold_hopping_set/factor_xa/dg_results.csv new file mode 100644 index 0000000..7153e45 --- /dev/null +++ b/summaries/jan_14_2026/scaffold_hopping_set/factor_xa/dg_results.csv @@ -0,0 +1,4 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +4d,CCN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1,-13.347262596073527,0.03718964091428791,-11.72 +4c,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1,-12.985619036261337,0.033333106681001395,-11.79 +Edoxaban,CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)C[N@H+](C)CC3)C1,-9.767118367665136,0.042217281974180884,-12.59 diff --git a/summaries/jan_14_2026/water_set/brd4/README.md b/summaries/jan_14_2026/water_set/brd4/README.md new file mode 100644 index 0000000..2c8f197 --- /dev/null +++ b/summaries/jan_14_2026/water_set/brd4/README.md @@ -0,0 +1,39 @@ +# Brd4 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.63 +- RMSE: 2.02 +- R²: 0.25 +- Kendall 𝜏: -0.07 +- Spearman ρ: -0.14 + +## System Details +- Ligands: 8 +- Host Atoms: 2109 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.88 Hours +- Average Time Per Edge: 0.14 Hours +- Total Nanoseconds Simulated: 976.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/water_set/brd4/ddg_results.csv b/summaries/jan_14_2026/water_set/brd4/ddg_results.csv new file mode 100644 index 0000000..363813d --- /dev/null +++ b/summaries/jan_14_2026/water_set/brd4/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +cmpd 3 (Allyl),cmpd 4 (Crotyl),2.2616352704366927,0.039542291859331356,4.397358724672941,0.04162969224941903,-2.135723454236248,0.05741623570271637,-1.5499999999999996 +cmpd 2 (methyl),cmpd 6 (ethyl),1.5513472223355873,0.044773032085973864,2.7759321491141935,0.04314861021904176,-1.2245849267786064,0.062180599595102325,1.000000000000001 +cmpd 3 (Allyl),cmpd 6 (ethyl),2.345506488637089,0.04665006967455571,1.3920641017091226,0.04733281082969142,0.9534423869279663,0.06645768564793884,-1.4999999999999991 +cmpd 2 (methyl),cmpd 7 (n-propyl),1.6569269459061329,0.04624898334775562,4.672510008689264,0.04624107113774454,-3.0155830627831315,0.06540034495831752,2.570000000000001 +cmpd 2 (methyl),cmpd 3 (Allyl),1.2553347876045784,0.04813048017984281,3.459087421219366,0.04936510014324231,-2.2037526336147875,0.06894531336134882,2.5 +cmpd 3 (Allyl),cmpd 8 (n-Butyl),10.717348175942284,0.05558779302501977,12.503369640821377,0.056125704640437944,-1.7860214648790935,0.07899428748193196,-0.5700000000000006 +cmpd 5 (1-Butenyl),cmpd 7 (n-propyl),1.1757011757062215,0.04426658679336967,-0.10436974440797317,0.04417275005057949,1.2800709201141947,0.06253609000701835,0.6200000000000004 +cmpd 6 (ethyl),cmpd 7 (n-propyl),1.0108903428333254,0.041261567296421296,2.616622374387893,0.041035508064824505,-1.6057320315545676,0.05819303960007056,1.57 +cmpd 5 (1-Butenyl),cmpd 9 (methoxyethyl),-3.756590734701134,0.050657398812349284,-5.235327952540168,0.049134248489775885,1.4787372178390348,0.07057156955239446,0.4199999999999995 +cmpd 5 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@@ -0,0 +1,9 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +cmpd 3 (Allyl),C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-7.4590702644057245,0.02958919595336387,-7.09 +cmpd 4 (Crotyl),C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.513330248953755,0.03714419078271292,-8.64 +cmpd 2 (methyl),CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1,-5.191242803083476,0.038887053315936074,-9.59 +cmpd 6 (ethyl),CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-6.468234527064443,0.03975909160686882,-8.59 +cmpd 7 (n-propyl),CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.091196109476634,0.03581580553143647,-7.02 +cmpd 8 (n-Butyl),CCCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.536237887115169,0.03461582962941602,-7.660000000000001 +cmpd 5 (1-Butenyl),C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.285440925270148,0.040478649076245404,-7.64 +cmpd 9 (methoxyethyl),COCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-7.905247234630645,0.04537767402536145,-7.22 diff --git a/summaries/jan_14_2026/water_set/chk1/README.md b/summaries/jan_14_2026/water_set/chk1/README.md new file mode 100644 index 0000000..40a5099 --- /dev/null +++ b/summaries/jan_14_2026/water_set/chk1/README.md @@ -0,0 +1,39 @@ +# Chk1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.87 +- RMSE: 2.38 +- R²: 0.09 +- Kendall 𝜏: -0.19 +- Spearman ρ: -0.24 + +## System Details +- Ligands: 13 +- Host Atoms: 4342 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 5.62 Hours +- Average Time Per Edge: 0.26 Hours +- Total Nanoseconds Simulated: 2349.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/water_set/chk1/ddg_results.csv b/summaries/jan_14_2026/water_set/chk1/ddg_results.csv new file mode 100644 index 0000000..4984c9d --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +16 docked,17 torsion adjust,5.730880014200166,0.04231414374496165,6.211918012734093,0.04289469238816712,-0.4810379985339263,0.06025314428264105,1.4577000000000002 +13 docked,12 docked,-0.47940547987964777,0.046536571841584974,0.28447418325115,0.04613877998293623,-0.7638796631307978,0.06553197339528848,1.3084200000000006 +14 docked,11 docked,8.492038525100305,0.0570283675998011,9.70389517143639,0.0571487808577518,-1.2118566463360834,0.0807354808286009,-0.10860000000000002 +12 docked,11 docked,7.182780705068278,0.05656480441589565,4.432456776182512,0.05782130047127383,2.7503239288857655,0.0808880701141884,-2.366270000000001 +16 docked,19,-3.1158473773278867,0.038347429750655436,-2.7365326059936206,0.040926568629539924,-0.3793147713342662,0.05608484098461807,1.532200000000001 +14 docked,13 docked,2.211090342537803,0.0627611295259399,5.344659118510516,0.06241161534550305,-3.1335687759727135,0.08851084176193805,0.9492500000000005 +14 docked,12 docked,1.189428552203597,0.06352724768998895,5.133561828079143,0.06550814125922187,-3.9441332758755454,0.09125254939070675,2.257670000000001 +18 docked,19,-11.09072770196693,0.034345473913258776,-11.953669928503386,0.03587461286613181,0.8629422265364555,0.04966487115276923,-0.6998199999999991 +18 docked,13 docked,-5.089113572008522,0.05639360091155245,-4.5607648808816705,0.055721207477216046,-0.5283486911268515,0.07927856700578288,-0.3712699999999998 +17 torsion adjust,15 docked,-7.879821814925774,0.060130836765774846,-8.199561885517019,0.05825292866761249,0.31974007059124543,0.08372049467428037,0.28010000000000046 +18 docked,15 docked,-10.827165506287551,0.053894350504713646,-11.39171648554417,0.0544376260839136,0.5645509792566201,0.07660323850841372,-0.49421999999999944 +19,17 torsion adjust,7.492563487501781,0.04589404906761103,9.078705770170902,0.0479540417335916,-1.586142282669122,0.06637660625858581,-0.0745000000000007 +20,15 docked,-15.969057201238716,0.05991774992754093,-16.500866557012827,0.06022330926605183,0.5318093557741106,0.08495283241501637,0.03850000000000058 +21 (Xtal),16 docked,1.4917773405346142,0.05539038637762636,0.28996799911769644,0.053554125682151954,1.2018093414169178,0.07704634501806341,1.287 +21 (Xtal),22,-1.0396698663084876,0.04524486117024136,-1.1735377354779266,0.04420619256004125,0.13386786916943905,0.06325571059572298,0.0 +21 (Xtal),14 docked,1.9176954925126244,0.06377538853021053,0.12275843181152578,0.0625160719038044,1.7949370607010984,0.08930598764058853,2.1984999999999997 +20,11 docked,-4.67574345049406,0.07001706227998326,-5.209991195698426,0.06882046464562665,0.5342477452043664,0.0981766029375584,-0.8964000000000003 +22,14 docked,3.5329097288990243,0.06847706421945333,1.2144742049155208,0.06668362981601722,2.3184355239835033,0.09558145641051279,2.1984999999999997 +22,16 docked,2.5833958498133818,0.0605708838342499,1.633343873772345,0.06082089541630932,0.9500519760410369,0.08583713233620886,1.287 +24 pose 2,20,9.961744796019898,0.053376617673901235,2.4409618161834707,0.054534915555153114,7.5207829798364285,0.07630937248407633,3.095 +24 pose 2,14 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a/summaries/jan_14_2026/water_set/chk1/dg_results.csv b/summaries/jan_14_2026/water_set/chk1/dg_results.csv new file mode 100644 index 0000000..f7dc030 --- /dev/null +++ b/summaries/jan_14_2026/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) +16 docked,c1cn(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)nn1,-9.421194525658253,0.034553352824027106,-11.7816 +17 torsion adjust,Cc1cnnn1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1,-10.433680829534614,0.04615562989350405,-10.3239 +13 docked,c1cc(-c2ccc3c(-c4cc5cc(C[NH+]6CCOCC6)ccc5[nH]4)n[nH]c3c2)[nH]n1,-11.35113994397376,0.04333282425611748,-9.92085 +12 docked,Cn1cc(-c2ccc3c(-c4cc5cc(C[NH+]6CCOCC6)ccc5[nH]4)n[nH]c3c2)cn1,-12.248419095322124,0.04225132571838181,-8.61243 +14 docked,c1cc2[nH]c(-c3n[nH]c4cc(-c5cnsc5)ccc34)cc2cc1C[NH+]1CCCCC1,-8.33131177252044,0.0419623907265334,-10.8701 +11 docked,c1cc2[nH]c(-c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cc2cc1C[NH+]1CCCCC1,-9.680103268668827,0.05044744078573682,-10.9787 +19,c1cnn(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1,-9.518657810159645,0.03852358461926369,-10.2494 +18 docked,c1cnn(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)c1,-10.53630527134266,0.04011070917161901,-9.54958 +15 docked,c1csc(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)n1,-10.072322293143413,0.05424238390944664,-10.0438 +20,c1ccc(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)cc1,-10.684965156815824,0.046949153052039824,-10.0823 +21 (Xtal),OCc1nn[nH]c1-c1ccc2c(-c3cc4cc(C[NH+]5CCCCC5)ccc4[nH]3)n[nH]c2c1,-10.475767234402605,0.04982740384333444,-13.0686 +22,OCc1nn[nH]c1-c1ccc2c(-c3cc4cc(C[N@H+]5CC[C@H](F)CC5)ccc4[nH]3)n[nH]c2c1,-10.41800480905474,0.050960873876336715,-13.0686 +24 pose 2,COc1cc(-c2ccc3c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)n[nH]c3c2)ccc1O,-18.55528798940307,0.05093087109314755,-13.1773 diff --git a/summaries/jan_14_2026/water_set/hsp90_kung/README.md b/summaries/jan_14_2026/water_set/hsp90_kung/README.md new file mode 100644 index 0000000..5721b37 --- /dev/null +++ b/summaries/jan_14_2026/water_set/hsp90_kung/README.md @@ -0,0 +1,39 @@ +# Hsp90 Kung Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.48 +- RMSE: 1.97 +- R²: 0.54 +- Kendall 𝜏: 0.56 +- Spearman ρ: 0.72 + +## System Details +- Ligands: 11 +- Host Atoms: 3432 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 3.45 Hours +- Average Time Per Edge: 0.19 Hours +- Total Nanoseconds Simulated: 1585.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/water_set/hsp90_kung/ddg_results.csv b/summaries/jan_14_2026/water_set/hsp90_kung/ddg_results.csv new file mode 100644 index 0000000..4a2bd36 --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +cmpd 11,cmpd 10,-0.058109556059423646,0.047015590281091285,-0.6547571178743123,0.044869715461887276,0.5966475618148886,0.06499043848990535,0.0 +cmpd 13,cmpd 12,3.1348982211090015,0.045329670589599635,2.7807741419196566,0.04624422935533765,0.3541240791893453,0.06475575483639032,0.9600000000000005 +cmpd 12,cmpd 10,-0.08063966188039884,0.04813179838869819,-1.3047393129270497,0.048055688462533615,1.2240996510466509,0.06801484550992067,0.0 +cmpd 13,cmpd 10,6.391975141952973,0.058284562908215716,3.884198302816111,0.059101542552916574,2.507776839136862,0.08300652146389441,0.9600000000000005 +cmpd 11,cmpd 8,-13.614010307840129,0.06510839463123519,-21.40825504492421,0.06203914412671101,7.794244737084081,0.08993307764905789,2.3299999999999996 +cmpd 12,cmpd 8,-13.833626387218418,0.06664151272775856,-22.426485378211275,0.0632085670787867,8.592858990992857,0.09184995465865775,2.3299999999999996 +cmpd 14,cmpd 17,-4.1473352630658304,0.05551268585074986,-1.7065027233194199,0.052964298003312524,-2.4408325397464106,0.07672597443726432,-2.9199999999999986 +cmpd 15,cmpd 12,-0.20543526563053238,0.043981262790543235,-0.27739243950958187,0.04249773059078527,0.07195717387904947,0.0611588798296518,0.41999999999999865 +cmpd 15,cmpd 11,-0.6529335678720902,0.05498806282791714,-0.9875584200617455,0.05227887196525424,0.3346248521896553,0.07587336494137062,0.41999999999999865 +cmpd 15,cmpd 17,-1.5127711313273708,0.05466772016292015,-0.531429377813667,0.05399362001841525,-0.9813417535137039,0.07683664900621551,-1.130000000000001 +cmpd 16,cmpd 14,4.313789652660982,0.047641567760240616,2.7345809159792047,0.044476214125112844,1.579208736681777,0.06517555217684377,2.5099999999999985 +cmpd 16,cmpd 17,0.374338933029178,0.042369721432356476,0.9675205074998595,0.0404594146957325,-0.5931815744706815,0.058584618559624865,-0.4100000000000002 +cmpd 16,cmpd 15,1.6118257264084241,0.04923224870466493,1.6851098963917843,0.044431313272829176,-0.07328416998336018,0.06631708612164942,0.7200000000000009 +cmpd 7,cmpd 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+1,CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)cc1O,-10.780209488665136,0.02845441461795096,-12.72 +2,COc1cc(O)c(C(=O)N2Cc3ccccc3C2)cc1C(C)C,-12.168821778397529,0.03464867328449339,-10.74 diff --git a/summaries/jan_14_2026/water_set/scyt_dehyd/README.md b/summaries/jan_14_2026/water_set/scyt_dehyd/README.md new file mode 100644 index 0000000..b6cff1d --- /dev/null +++ b/summaries/jan_14_2026/water_set/scyt_dehyd/README.md @@ -0,0 +1,39 @@ +# Scyt Dehyd Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.33 +- RMSE: 1.83 +- R²: 0.68 +- Kendall 𝜏: 0.52 +- Spearman ρ: 0.71 + +## System Details +- Ligands: 7 +- Host Atoms: 2655 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.52 Hours +- Average Time Per Edge: 0.14 Hours +- Total Nanoseconds Simulated: 747.60 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/water_set/scyt_dehyd/ddg_results.csv b/summaries/jan_14_2026/water_set/scyt_dehyd/ddg_results.csv new file mode 100644 index 0000000..0e18f4f --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) 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+cmpd 3 (Allyl),C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.531998497216623,0.030033129410905027,-8.34 +cmpd 4 (Crotyl),C/C=C/Cn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.143155136556192,0.03764566425474139,-8.71 +cmpd 2 (methyl),CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1,-8.135990756278442,0.03955853839775967,-9.86 +cmpd 6 (ethyl),CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-7.789959468101048,0.04019851117280089,-8.53 +cmpd 7 (n-propyl),CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.471079258933642,0.03640111059190267,-8.12 +cmpd 8 (n-Butyl),CCCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.947358948666174,0.03483685568413628,-8.28 +cmpd 5 (1-Butenyl),C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-9.549422373562232,0.04071652569354047,-10.0 +cmpd 9 (methoxyethyl),COCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O,-8.961035560685634,0.04562533996940357,-7.690000000000001 diff --git a/summaries/jan_14_2026/water_set/urokinase/README.md b/summaries/jan_14_2026/water_set/urokinase/README.md new file mode 100644 index 0000000..836ebef --- /dev/null +++ b/summaries/jan_14_2026/water_set/urokinase/README.md @@ -0,0 +1,39 @@ +# Urokinase Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.68 +- RMSE: 0.70 +- R²: 0.56 +- Kendall 𝜏: 0.67 +- Spearman ρ: 0.80 + +## System Details +- Ligands: 4 +- Host Atoms: 4017 +- Map Details: + - Edges: 6 + - Min Dummy Atoms: 0 + - Max Dummy Atoms: 3 + - Mean Dummy Atoms: 1.8 + - Median Dummy Atoms: 2.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.00 Hours +- Average Time Per Edge: 0.17 Hours +- Total Nanoseconds Simulated: 435.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/water_set/urokinase/ddg_results.csv b/summaries/jan_14_2026/water_set/urokinase/ddg_results.csv new file mode 100644 index 0000000..fafa59b --- /dev/null +++ b/summaries/jan_14_2026/water_set/urokinase/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +11417 (no water pose),8696 (no water pose),-0.12956563444976185,0.04016388888683143,-0.821900630033161,0.04298447438070434,0.6923349955833992,0.058828590058739035,0.7634299999999998 +"10302 (1GJ7, no water pose)",11417 (no water pose),2.131107659392933,0.04431279010214106,0.4794386298256035,0.04345320035597094,1.6516690295673293,0.06206290347552686,0.25679999999999964 +"10302 (1GJ7, no water pose)",8696 (no water pose),1.9246419431573287,0.042622618155620975,-0.9724937275186804,0.042402353856294914,2.897135670676009,0.060121936021674476,1.0202299999999995 +7806 (no water pose),8696 (no water pose),12.031861328831575,0.04420560926127781,11.998148417831015,0.04486657899661018,0.03371291100056111,0.06298528241597265,-1.15067 +11417 (no water pose),7806 (no water pose),-11.92918586422919,0.051922768483052203,-12.911130793714488,0.052110803534266406,0.9819449294852981,0.0735629644041861,1.9141 +"10302 (1GJ7, no water pose)",7806 (no water pose),-10.675220590211671,0.05119961060875757,-12.862918460566158,0.05368686778549593,2.1876978703544885,0.07418679059715229,2.1708999999999996 diff --git a/summaries/jan_14_2026/water_set/urokinase/dg_comparison_plot.png 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pose)",NC(=[NH2+])c1cc2cc(-c3cccc(-c4ccccc4)c3[O-])[nH]c2cc1Cl,-11.672934911101642,0.0283456449262917,-10.8224 +7806 (no water pose),NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4ccccc4)c3[O-])nc2c1,-9.167904607305763,0.03141740639285438,-8.6515 From f80ec5b553e5a4d89673f7549358e6cb24e4caa2 Mon Sep 17 00:00:00 2001 From: Forrest York Date: Thu, 29 Jan 2026 17:11:03 -0700 Subject: [PATCH 3/4] Remove redundant map --- .../hif2a_jmc2023/hif2a_jmc_2023_map.json | 9310 ----------------- 1 file changed, 9310 deletions(-) delete mode 100644 datasets/merck/hif2a_jmc2023/hif2a_jmc_2023_map.json diff --git a/datasets/merck/hif2a_jmc2023/hif2a_jmc_2023_map.json b/datasets/merck/hif2a_jmc2023/hif2a_jmc_2023_map.json deleted file mode 100644 index e8029af..0000000 --- a/datasets/merck/hif2a_jmc2023/hif2a_jmc_2023_map.json +++ /dev/null @@ -1,9310 +0,0 @@ -[ - { - "mol_a": "19a-bindingpose1", - "mol_b": "19a-bindingpose2", - "core": [ - [ - 11, - 11 - ], - [ - 10, - 10 - ], - [ - 9, - 9 - ], - [ - 8, - 8 - ], - 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], - [ - 24, - 20 - ], - [ - 25, - 19 - ], - [ - 15, - 15 - ], - [ - 14, - 14 - ], - [ - 7, - 7 - ], - [ - 6, - 6 - ] - ] - }, - { - "mol_a": "35t", - "mol_b": "35o", - "core": [ - [ - 18, - 18 - ], - [ - 17, - 17 - ], - [ - 16, - 16 - ], - [ - 11, - 11 - ], - [ - 10, - 10 - ], - [ - 9, - 9 - ], - [ - 8, - 8 - ], - [ - 5, - 5 - ], - [ - 4, - 4 - ], - [ - 3, - 3 - ], - [ - 2, - 2 - ], - [ - 1, - 1 - ], - [ - 13, - 13 - ], - [ - 12, - 12 - ], - [ - 0, - 0 - ], - [ - 32, - 32 - ], - [ - 33, - 31 - ], - [ - 31, - 29 - ], - [ - 29, - 28 - ], - [ - 27, - 27 - ], - [ - 28, - 26 - ], - [ - 26, - 25 - ], - [ - 23, - 24 - ], - [ - 24, - 23 - ], - [ - 25, - 22 - ], - [ - 35, - 21 - ], - [ - 34, - 19 - ], - [ - 14, - 15 - ], - [ - 15, - 14 - ], - [ - 7, - 7 - ], - [ - 6, - 6 - ] - ] - } -] From ab62915f9661393cd4f021c9c645f05f9aa2a291 Mon Sep 17 00:00:00 2001 From: Forrest York Date: Fri, 30 Jan 2026 10:18:20 -0700 Subject: [PATCH 4/4] Add Jan 14th Summary * Things are faster, but needs a bit more 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summaries/jan_14_2026/merck/syk_negative_1/dg_comparison_plot.png create mode 100644 summaries/jan_14_2026/merck/syk_negative_1/dg_plot.png create mode 100644 summaries/jan_14_2026/merck/syk_negative_1/dg_results.csv create mode 100644 summaries/jan_14_2026/merck/syk_neutral/README.md create mode 100644 summaries/jan_14_2026/merck/syk_neutral/ddg_results.csv create mode 100644 summaries/jan_14_2026/merck/syk_neutral/dg_comparison_plot.png create mode 100644 summaries/jan_14_2026/merck/syk_neutral/dg_plot.png create mode 100644 summaries/jan_14_2026/merck/syk_neutral/dg_results.csv diff --git a/summaries/jan_14_2026/README.md b/summaries/jan_14_2026/README.md index 52fc5b0..6680dd1 100644 --- a/summaries/jan_14_2026/README.md +++ b/summaries/jan_14_2026/README.md @@ -1,12 +1,12 @@ # Summary -- Number of Datasets: 36 -- Number of Ligands: 576 -- Number of Edges: 974 -- Total Wallclock Time: 237.14 Hours -- Average Time Per Edge: 0.24 Hours +- Number of Datasets: 53 +- Number of Ligands: 844 +- Number of Edges: 1424 +- Total Wallclock Time: 363.62 Hours +- Average Time Per Edge: 0.26 Hours - TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) ![Retrospective dG performance](dg_plot.png) ## Notes: -- Enables Heavy Atom Matches heavy atom in the atom mapper +- Enables the Heavy Matches Heavy atom parameter for the maps diff --git a/summaries/jan_14_2026/bayer_macrocycles/brd4/ddg_results.csv b/summaries/jan_14_2026/bayer_macrocycles/brd4/ddg_results.csv index 789e324..f7a9bef 100644 --- a/summaries/jan_14_2026/bayer_macrocycles/brd4/ddg_results.csv +++ b/summaries/jan_14_2026/bayer_macrocycles/brd4/ddg_results.csv @@ -1,4 +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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) -61a,25e,-21.11443281570642,0.06282074008016611,-23.450908965202565,0.06532678922636682,2.336476149496147,0.09063131233103681,0.6999999999999988 25e,11,43.00883850456997,0.08529465358629584,41.817513045642876,0.08537082073363514,1.1913254589270945,0.12067872622438752,3.100000000000001 61a,11,31.323177936636643,0.09407958245451799,27.108046684583723,0.09567271939207808,4.21513125205292,0.13417986835100026,3.8 +61a,25e,-21.11443281570642,0.06282074008016611,-23.450908965202565,0.06532678922636682,2.336476149496147,0.09063131233103681,0.6999999999999988 diff --git a/summaries/jan_14_2026/bayer_macrocycles/brd4/dg_results.csv b/summaries/jan_14_2026/bayer_macrocycles/brd4/dg_results.csv index ad60dcd..baf67dd 100644 --- a/summaries/jan_14_2026/bayer_macrocycles/brd4/dg_results.csv +++ b/summaries/jan_14_2026/bayer_macrocycles/brd4/dg_results.csv @@ -1,4 +1,4 @@ mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) -61a,CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2,-12.628868089003074,0.04687456489294903,-12.0 -25e,CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F,-10.153953381843621,0.04862831348146477,-11.3 -11,COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1,-8.717178529153305,0.05311142254883901,-8.2 +25e,CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(F)cc1F,-10.153953381843621,0.049196976859720465,-11.3 +11,COc1cc(=O)n(C)nc1-c1ccccc1Oc1ccccc1,-8.717178529153305,0.05511887239013786,-8.2 +61a,CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2,-12.628868089003074,0.045525698153451456,-12.0 diff --git a/summaries/jan_14_2026/bayer_macrocycles/ftase/ddg_results.csv b/summaries/jan_14_2026/bayer_macrocycles/ftase/ddg_results.csv index 9eb5956..7bee2e7 100644 --- a/summaries/jan_14_2026/bayer_macrocycles/ftase/ddg_results.csv +++ b/summaries/jan_14_2026/bayer_macrocycles/ftase/ddg_results.csv @@ -1,9 +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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) -lig 51 stereo,lig 49 stereo,-8.947602484332222,0.057223718205978505,-10.469576869689641,0.055974005193681384,1.5219743853574192,0.08004775563836569,-0.1999999999999992 -"lig 66, deprot","lig 68, deprot",7.4411601090516655,0.05181571714665017,8.599805789963472,0.05291564398214556,-1.1586456809118062,0.07406033973367143,0.18000000000000063 -"lig 66, deprot",lig 49 stereo,-10.638641080644689,0.08409784182855433,-10.459712094831112,0.08318116161849273,-0.17892898581357589,0.11828589370006193,0.6900000000000004 "lig 2, deprot",lig 49 stereo,14.242920038565162,0.09045952207335997,10.078837266104554,0.0901043008421326,4.164082772460609,0.12767815069145635,0.8100000000000003 -"lig 2, deprot","lig 66, deprot",24.91227493331963,0.09282807568035889,20.593558050699098,0.09155269085135163,4.318716882620533,0.13038000934438376,0.11999999999999986 "lig 2, deprot",lig 51 stereo,24.167436929571597,0.09482742577235798,20.730371912640724,0.09132382102815319,3.4370650169308736,0.13165212100757898,1.0099999999999996 +"lig 2, deprot","lig 66, deprot",24.91227493331963,0.09282807568035889,20.593558050699098,0.09155269085135163,4.318716882620533,0.13038000934438376,0.11999999999999986 +lig 51 stereo,lig 49 stereo,-8.947602484332222,0.057223718205978505,-10.469576869689641,0.055974005193681384,1.5219743853574192,0.08004775563836569,-0.1999999999999992 +"lig 66, deprot",lig 49 stereo,-10.638641080644689,0.08409784182855433,-10.459712094831112,0.08318116161849273,-0.17892898581357589,0.11828589370006193,0.6900000000000004 +"lig 66, deprot","lig 68, deprot",7.4411601090516655,0.05181571714665017,8.599805789963472,0.05291564398214556,-1.1586456809118062,0.07406033973367143,0.18000000000000063 "lig 68, deprot",lig 49 stereo,-16.248269796217144,0.08815676910435098,-18.594760047572645,0.0861285198065724,2.3464902513555033,0.12324665457118496,0.5099999999999998 "lig 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stereo,CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O,-11.694364845978148,0.05065720430028165,-11.4 -lig 49 stereo,N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O,-10.347635373686316,0.048483717649441704,-11.6 -"lig 66, deprot",N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCCc3cncn3C2)C1=O,-10.72587286233779,0.05090089088440866,-12.29 -"lig 68, deprot",CN1CCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O,-12.153147188215566,0.04751592544111986,-12.11 -"lig 2, deprot",N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,-14.888979729782177,0.05448275003701196,-12.41 +"lig 2, deprot",N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,-14.888979729781903,0.06247208734400297,-12.41 +lig 49 stereo,N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NCc3cncn3C2)C1=O,-10.347635373686238,0.04278624128214929,-11.6 +lig 51 stereo,CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O,-11.694364845977955,0.041017331269102834,-11.4 +"lig 66, 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z_T%%jr-=X?=;g~!i3?=8{objQX6`9$TyzXm1tBbtbs$}Pg`i;|LXZQ_xt*H@He8*J z^Cvkjv3hV}Q3Fx9la!kh&eXRKjWVaUjrB9>Nk) zwt$gwkCxW$r~=?id?KH>{i*+d-c*IvBQFY>A}$m!nqwFKmil4lXI|9OKOg!3@J9FF ZbkFDx+e?Kh@lts0lRqezAbafM{{n;&m*W5c diff --git a/summaries/jan_14_2026/fragments/hsp90_2rings/README.md b/summaries/jan_14_2026/fragments/hsp90_2rings/README.md new file mode 100644 index 0000000..26fc545 --- /dev/null +++ b/summaries/jan_14_2026/fragments/hsp90_2rings/README.md @@ -0,0 +1,39 @@ +# Hsp90 2Rings Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 1.13 +- RMSE: 1.38 +- R²: 0.29 +- Kendall 𝜏: 0.33 +- Spearman ρ: 0.43 + +## System Details +- Ligands: 6 +- Host Atoms: 3282 +- Map Details: + - Edges: 9 + - Min Dummy Atoms: 1 + - Max Dummy Atoms: 6 + - Mean Dummy Atoms: 3.3 + - Median Dummy Atoms: 3.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.30 Hours +- Average Time Per Edge: 0.14 Hours +- Total Nanoseconds Simulated: 633.20 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/fragments/hsp90_2rings/ddg_results.csv b/summaries/jan_14_2026/fragments/hsp90_2rings/ddg_results.csv new file mode 100644 index 0000000..8a7ce80 --- /dev/null +++ b/summaries/jan_14_2026/fragments/hsp90_2rings/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) 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+18,Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1-c1ccccc1)C2,-11.51434691548182,0.028746345551089427,-8.96 +15,Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccccc1-c1ccccc1)C2,-9.35119994354701,0.031773512549098604,-9.88 +16,Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccccc1-c1ccncc1)C2,-6.486818477552324,0.02893949647453926,-8.12 +14,Nc1ncc2c(n1)C[C@H](c1ccccc1-c1ccccc1)C/C2=N\O,-8.912160563927399,0.04074731301403412,-8.72 diff --git a/summaries/jan_14_2026/fragments/hsp90_single_ring/README.md b/summaries/jan_14_2026/fragments/hsp90_single_ring/README.md new file mode 100644 index 0000000..497eb04 --- /dev/null +++ b/summaries/jan_14_2026/fragments/hsp90_single_ring/README.md @@ -0,0 +1,39 @@ +# Hsp90 Single Ring Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.81 +- RMSE: 0.99 +- R²: 0.18 +- Kendall 𝜏: 0.39 +- Spearman ρ: 0.58 + +## System Details +- Ligands: 7 +- Host Atoms: 3282 +- Map Details: + - Edges: 11 + - Min Dummy Atoms: 2 + - Max Dummy Atoms: 5 + - Mean Dummy Atoms: 3.4 + - Median Dummy Atoms: 4.0 + +## Simulation Details +- TMD Sha: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 1.72 Hours +- Average Time Per Edge: 0.16 Hours +- Total Nanoseconds Simulated: 848.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/fragments/hsp90_single_ring/ddg_results.csv b/summaries/jan_14_2026/fragments/hsp90_single_ring/ddg_results.csv new file mode 100644 index 0000000..2243897 --- /dev/null +++ b/summaries/jan_14_2026/fragments/hsp90_single_ring/ddg_results.csv @@ -0,0 +1,12 @@ +mol_a,mol_b,complex_pred_dg 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a/summaries/jan_14_2026/fragments/hsp90_single_ring/dg_results.csv b/summaries/jan_14_2026/fragments/hsp90_single_ring/dg_results.csv new file mode 100644 index 0000000..d3bc13f --- /dev/null +++ b/summaries/jan_14_2026/fragments/hsp90_single_ring/dg_results.csv @@ -0,0 +1,8 @@ +mol,smiles,pred_dg (kcal/mol),pred_dg_err (kcal/mol),exp_dg (kcal/mol) +10,Cc1nc(N)nc2c1C(=O)C[C@@H](c1ccc(F)cc1)C2,-9.547767440448201,0.03718091867452657,-8.31 +3,Cc1nc(N)nc2c1C(=O)C[C@@H](c1ccccc1)C2,-7.622915371921183,0.03375400186836495,-8.31 +12,Cc1nc(N)nc2c1/C(=N/O)C[C@@H](c1ccc(F)cc1)C2,-8.889668547797353,0.03229674986860941,-8.59 +9,Nc1ncc2c(n1)C[C@H](c1ccc(F)cc1)CC2=O,-8.658899546254009,0.039330189155972015,-7.36 +11,Nc1ncc2c(n1)C[C@H](c1ccc(F)cc1)C/C2=N\O,-7.913921013587744,0.03095995791486243,-8.12 +2,Nc1ncc2c(n1)C[C@H](c1ccccc1)CC2=O,-6.731272466383291,0.03705442471987773,-6.93 +8,Nc1ncc2c(n1)C[C@H](c1ccccc1)C/C2=N\O,-6.28555561360821,0.03517688944637703,-8.03 diff --git a/summaries/jan_14_2026/fragments/jak2_set1/README.md b/summaries/jan_14_2026/fragments/jak2_set1/README.md new file mode 100644 index 0000000..563e7d9 --- /dev/null +++ b/summaries/jan_14_2026/fragments/jak2_set1/README.md @@ -0,0 +1,39 @@ +# Jak2 Set1 Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.72 +- RMSE: 0.87 +- R²: 0.62 +- Kendall 𝜏: 0.42 +- Spearman ρ: 0.59 + +## System Details +- Ligands: 10 +- Host Atoms: 4824 +- 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 3.80 Hours +- Average Time Per Edge: 0.22 Hours +- Total Nanoseconds Simulated: 1716.80 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/fragments/jak2_set1/ddg_results.csv b/summaries/jan_14_2026/fragments/jak2_set1/ddg_results.csv new file mode 100644 index 0000000..405f00b --- /dev/null +++ b/summaries/jan_14_2026/fragments/jak2_set1/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +2_3E63,9,-0.3857705934064034,0.044421758987670056,-0.6981301176764507,0.04136872720604451,0.31235952427004726,0.06070143542130427,-0.4568700000000014 +2_3E63,8,3.023878299752616,0.044549791989075806,2.6443590001833712,0.041325409935907796,0.37951929956924463,0.060765726134398734,-0.8675500000000007 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zO=m#=qBJFWO@r6*-gg`leJ$PjgoH`bF5VdJ{H`oNoDaoWBj0NAMN7;jRL3}q=`wbr z1F-uSy9Ax0AGjDJ3yXUlb4QfYuK$5kgP%J%URwCt^D+O^H`x5oLzOg`MM~EZa|a{1=dQ7`Xrd literal 0 HcmV?d00001 diff --git a/summaries/jan_14_2026/fragments/p38/dg_results.csv b/summaries/jan_14_2026/fragments/p38/dg_results.csv new file mode 100644 index 0000000..b77d684 --- /dev/null +++ b/summaries/jan_14_2026/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,-3.2032798707811483,0.03491629655285727,-3.94 +3,c1ccc(COc2cccnc2)cc1,-3.2989186114559033,0.03399212921546534,-4.09 +4,Nc1ncccc1OCc1c(Cl)cccc1Cl,-5.066839495716071,0.04233885020275529,-5.4 +5_1WBW,Nc1ncccc1OCc1cccc2ccccc12,-4.8662629854054025,0.05008609366778338,-5.94 +6,OCCNc1ccc(OCc2c(Cl)cccc2Cl)cn1,-6.655501243022224,0.04599735706583777,-5.04 +7,CC(C)(CO)Nc1ccc(OCc2c(Cl)cccc2Cl)cn1,-7.6191977936192545,0.05067263672777963,-6.3 diff --git a/summaries/jan_14_2026/fragments/t4_lysozyme/README.md b/summaries/jan_14_2026/fragments/t4_lysozyme/README.md new file mode 100644 index 0000000..93b7b40 --- /dev/null +++ b/summaries/jan_14_2026/fragments/t4_lysozyme/README.md @@ -0,0 +1,39 @@ +# T4 Lysozyme Map + +![Retrospective dG performance](dg_plot.png) + +## Statistics Summary +- MUE: 0.57 +- RMSE: 0.69 +- R²: 0.56 +- Kendall 𝜏: 0.48 +- Spearman ρ: 0.69 + +## 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: [be54a617e0ca39fba04baa293394cc65f12327f5](https://github.com/tmd-industries/tmd/tree/be54a617e0ca39fba04baa293394cc65f12327f5) +- GPU: RTX 4090 +- MPS Processes: 12 +- Total Wallclock Time: 3.03 Hours +- Average Time Per Edge: 0.14 Hours +- Total Nanoseconds Simulated: 1626.40 +- TMD Forcefield: smirnoff_2_0_0_amber_am1bcc.py +- Ligand Charges: Amber AM1BCC ELF10 +- Simulation Details: + - Seed: 614943 + - 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/jan_14_2026/fragments/t4_lysozyme/ddg_results.csv b/summaries/jan_14_2026/fragments/t4_lysozyme/ddg_results.csv new file mode 100644 index 0000000..5925e0c --- /dev/null +++ b/summaries/jan_14_2026/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),pred_ddg (kcal/mol),pred_ddg_err (kcal/mol),exp_ddg (kcal/mol) +butyl benzene,propyl benzene,-3.9147223776231614,0.04467195134391388,-3.3466949076269006,0.04379848453180378,-0.5680274699962606,0.06256109401341751,0.1500000000000011 +ethyl benzene,butyl benzene,5.362271756168281,0.04608949745687578,5.4991173840895495,0.04464779538482725,-0.13684562792126856,0.06416905335559159,-0.9400000000000012 +ethyl benzene,benzene,-0.012319538677255406,0.04697549574439555,-1.7070428715032218,0.046698604608702725,1.6947233328259663,0.06623788095064391,0.5599999999999996 +ethyl benzene,isobutyl benzene,5.3310961730653945,0.048404295792889275,5.786120064818608,0.04773391301489138,-0.45502389175321395,0.06798163209955124,-0.7200000000000009 +ethyl benzene,m-xylene,0.6010703019384638,0.053134162612989116,-2.127105117693387,0.05224999007522943,2.728175419631851,0.07452047168023794,0.9999999999999993 +butyl benzene,isobutyl benzene,-0.21873830026867824,0.056726790944756064,-0.20952590176435526,0.05270520194198119,-0.009212398504322988,0.07743233899757307,0.2200000000000003 +ethyl benzene,ortho methyl ethyl benzene,3.4609327120137703,0.04430208971675611,2.258979685872701,0.04500626346723302,1.2019530261410696,0.06315250513284094,1.1899999999999993 +ethyl benzene,o-xylene,1.6615717257227027,0.053603119206459174,-0.6689798432614293,0.05135689688300743,2.330551568984132,0.07423493278850415,1.1499999999999988 +ethyl benzene,para methyl ethyl benzene,-0.9580813189555365,0.04254310531305989,-0.007153451337082188,0.043212206587215994,-0.9509278676184543,0.06064000830981421,0.3399999999999993 +ethyl benzene,p-xylene,-1.6327209056173488,0.053162235919302005,-2.2532835513582703,0.05182243760753404,0.6205626457409212,0.07424141948754942,1.0899999999999996 +m-xylene,benzene,-0.12272487295794877,0.0512072165963982,-0.19314669631648937,0.050766127705307945,0.07042182335854061,0.07210671781285065,-0.4399999999999998 +meta methyl ethyl benzene,ethyl benzene,-1.627777495723018,0.04485508102140164,-0.1463786390056781,0.04417083958258197,-1.4813988567173397,0.06295269146642338,-0.6399999999999989 +methyl benzene,benzene,0.6028517382975919,0.043351808278734624,-0.08337106164455904,0.042695467932219885,0.686222799942151,0.06084638249713272,0.32000000000000073 +meta methyl ethyl benzene,ortho methyl ethyl benzene,1.7560461896247388,0.052689679585108035,1.8839769407095954,0.0517731830852982,-0.12793075108485652,0.07386924137667286,0.5500000000000004 +meta methyl ethyl benzene,para methyl ethyl benzene,-2.3034451340972053,0.04945814207300707,-0.20913787921466664,0.05111704334248971,-2.0943072548825388,0.07112706894981491,-0.29999999999999966 +methyl benzene,o-xylene,2.6787769929952168,0.04389876781915738,1.6163514198926425,0.043015793709080166,1.062425573102574,0.061461047212542905,0.9099999999999999 +methyl benzene,m-xylene,1.476847732260497,0.04464953146298633,0.15933714535058305,0.04272312482620181,1.317510586909914,0.06179681265874015,0.7600000000000005 +methyl benzene,p-xylene,-0.1655098604348872,0.042155125065313354,0.03093805839018169,0.043725372945701925,-0.19644791882506887,0.060736832387875916,0.8500000000000009 +ortho methyl ethyl benzene,o-xylene,-2.1453856629472043,0.04473518126081169,-2.841544537467029,0.04219511360379726,0.6961588745198244,0.06149523603072871,-0.04000000000000052 +p-xylene,para methyl ethyl benzene,0.629065185017479,0.03970112498207291,2.2449558237244314,0.03906194008952667,-1.6158906387069523,0.055695731330147234,-0.7500000000000003 +methyl benzene,propyl benzene,2.976833480641011,0.04579540381879237,4.436634002105582,0.044287684677791754,-1.4598005214645713,0.06370728392457,-1.029999999999999 +propyl benzene,isobutyl benzene,3.7220715468977863,0.043945715447174676,3.10146965792972,0.04574146984452987,0.6206018889680663,0.06343112776627956,0.0699999999999992 diff --git a/summaries/jan_14_2026/fragments/t4_lysozyme/dg_comparison_plot.png b/summaries/jan_14_2026/fragments/t4_lysozyme/dg_comparison_plot.png new file 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