Dataset Viewer
Smiles
stringlengths 32
57
| DockingScore
float64 -10.76
-8
| dG
float64 -21.81
33.5
| dGError
float64 0.42
0.54
|
|---|---|---|---|
Cc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)Nc2ccccn2)c1
| -8.87
| 0.492
| 0.481
|
N#CCC(=O)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1
| -8.588
| -7.422
| 0.437
|
CC(C)NC(=O)Nc1cc(NC(=O)c2cccc(F)c2N)ccn1
| -8.174
| 11.138
| 0.454
|
COc1ccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c(Cl)c1
| -9.297
| -3.148
| 0.48
|
CCNC(=O)Nc1cc(NC(=O)c2ccc(N)cc2Cl)ccn1
| -8.593
| 0.375
| 0.452
|
COc1cc(Cl)ccc1C(=O)Nc1ccnc(Nc2ccn(C)n2)c1
| -8.133
| 19.003
| 0.475
|
COc1cc(Cl)cc(Cl)c1C(=O)Nc1ccnc(Nc2ccncc2)c1
| -8.169
| 12.195
| 0.481
|
O=C(Nc1ccnc(NC(=O)C2CC(O)C2)c1)c1c(Cl)cccc1C(F)(F)F
| -8.707
| 10.421
| 0.475
|
O=C(Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1)Oc1ccccc1
| -8.438
| -7.119
| 0.478
|
Cc1ccnc(Nc2cc(NC(=O)c3cccc(N)c3F)ccn2)c1
| -8.628
| 5.798
| 0.46
|
COc1cccc(F)c1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1
| -8.249
| 2.566
| 0.464
|
Cc1cncc(Nc2cc(NC(=O)c3cc(Cl)ccc3Cl)ccn2)n1
| -8.069
| 11.171
| 0.464
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(CO)ccn3)c2)c1
| -8.94
| 4.637
| 0.486
|
O=C(Nc1cc(NC(=O)c2ccc(F)cc2Cl)ccn1)NC1CC1
| -8.653
| 1.232
| 0.454
|
Cc1cccc(C(=O)Nc2ccnc(NC(=O)Cc3ccccc3)c2)c1F
| -8.377
| 16.272
| 0.481
|
CC(C)NC(=O)Nc1cc(NC(=O)c2c(Cl)cc(N)cc2Cl)c(F)cn1
| -9.816
| -1.04
| 0.475
|
CNC(=O)c1ccc(Nc2cc(NC(=O)c3c(Cl)cccc3Br)ccn2)nc1
| -8.635
| -5.541
| 0.495
|
O=C(Nc1cc(NC(=O)c2c(Cl)cc(CF)cc2Cl)c(F)cn1)NC1CC1
| -8.997
| 12.451
| 0.485
|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CCOC3)ncc2F)c1
| -8.32
| 17.928
| 0.47
|
Nc1c(F)cccc1C(=O)Nc1ccnc(Nc2cc(CO)ccn2)c1
| -8.534
| 11.65
| 0.489
|
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)c(F)cn1
| -9.182
| 1.157
| 0.493
|
Cc1cc(C)nc(Nc2cc(NC(=O)c3cccc(Cl)c3F)ccn2)n1
| -8.085
| 11.979
| 0.478
|
Cc1c(N)cccc1C(=O)Nc1cc(NC(=O)C2CC2(C)C)ncc1F
| -9.085
| 12.701
| 0.475
|
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C2CCCCC2)c1
| -8.391
| 13.295
| 0.494
|
O=C1CC(C(=O)Nc2cc(NC(=O)c3c(Cl)cc(CF)cc3Cl)c(F)cn2)C1
| -9.007
| 12.675
| 0.479
|
COc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)C(F)F)c1
| -8.651
| 14.633
| 0.459
|
Cc1ccc(N)cc1C(=O)Nc1ccnc(NC(=O)C2(C)CC2)c1
| -8.057
| 18.69
| 0.458
|
Cc1cc(C)nc(Nc2cc(NC(=O)c3ccc(F)cc3Cl)ccn2)n1
| -8.26
| 12.047
| 0.477
|
COC(=O)c1ccnc(Nc2cc(NC(=O)c3c(C)cccc3Cl)c(F)cn2)c1
| -8.828
| 6.267
| 0.497
|
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c1F
| -8.824
| 7.927
| 0.457
|
Cc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccncn2)c1
| -8.402
| 4.344
| 0.454
|
Nc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)C2CCC2)c1
| -8.212
| 18.008
| 0.45
|
Cc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)nc(N4CCC4)n3)c2)c1
| -8.806
| -4.351
| 0.51
|
O=C(Nc1ccnc(Nc2cccnn2)c1)c1cc(Cl)ccc1Cl
| -8.175
| -1.074
| 0.452
|
Cc1ccc(Cl)c(C(=O)Nc2ccnc(Nc3cc(C)nc(C4CC4)n3)c2)c1
| -8.587
| 3.207
| 0.498
|
Cc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc(CO)n1
| -8.542
| 2.234
| 0.48
|
Cc1cnc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)cn1
| -8.264
| 8.191
| 0.464
|
Nc1ccccc1C(=O)Nc1ccnc(NC(=O)C2CC(=O)C2)c1
| -8.16
| 14.315
| 0.454
|
COc1cc(Cl)c(C(=O)Nc2cc(NC(C)=O)ncc2F)c(Cl)c1
| -9.259
| 3.351
| 0.468
|
O=C(Nc1ccnc(Nc2cc(C3CC3)[nH]n2)c1)c1ccccc1F
| -8.467
| -2.864
| 0.46
|
C=Cc1cc(Cl)c(C(=O)Nc2cc(Nc3ccncn3)ncc2F)c(Cl)c1
| -8.777
| 3.153
| 0.482
|
O=C(Nc1cc(Nc2ccncc2)ncc1F)c1cccc(O)c1Cl
| -9.292
| -9.939
| 0.456
|
COc1ccc(C(=O)Nc2cc(NC(=O)Nc3ccccn3)ncc2F)c(Cl)c1
| -9.374
| -2.137
| 0.513
|
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2cccc(F)c2Cl)c(F)cn1
| -8.355
| -4.906
| 0.49
|
O=C(Nc1ccnc(Nc2ccc(CO)cn2)c1)c1cc(Cl)ccc1Cl
| -8.522
| 2.223
| 0.478
|
Cc1cc(Nc2cc(NC(=O)c3cc(O)ccc3Cl)ccn2)nc(NC(C)C)n1
| -9.672
| -4.714
| 0.514
|
COc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3(C)C)c2)c(Cl)c1
| -8.506
| 10.469
| 0.498
|
Cc1ccc(Cl)cc1C(=O)Nc1ccnc(NC(=O)C2CCCO2)c1
| -8.007
| 16.686
| 0.469
|
COC(=O)c1ccnc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)c(F)cn2)c1
| -9.142
| 6.028
| 0.488
|
O=C(Nc1ccnc(Nc2ncccn2)c1)c1cc(O)ccc1Cl
| -9.036
| 4.441
| 0.456
|
Cc1ccc(Cl)c(C(=O)Nc2cc(Nc3cncc(C)n3)ncc2F)c1
| -8.89
| 4.02
| 0.471
|
COc1ccc(Cl)c(C(=O)Nc2ccnc(NC(=O)C(F)F)c2)c1
| -8.606
| 3.581
| 0.462
|
Cc1cc(N)ccc1C(=O)Nc1ccnc(NC(=O)C2(C)CC2)c1
| -8.137
| 20.209
| 0.466
|
CCNC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1
| -8.93
| -0.13
| 0.453
|
CC1(C)CC1C(=O)Nc1cc(NC(=O)c2ccc(O)cc2F)c(F)cn1
| -9.291
| 1.019
| 0.466
|
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2ccc(Cl)cc2F)c(F)cn1
| -9.104
| 0.644
| 0.479
|
CCc1nc(C)cc(Nc2cc(NC(=O)c3c(F)cccc3Cl)c(F)cn2)n1
| -9.348
| -6.915
| 0.492
|
COc1cccc(C(=O)Nc2cc(NC(=O)C3CC3C#N)ncc2F)c1
| -8.727
| 14.274
| 0.467
|
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cc(F)ccc2Cl)ccn1
| -8.859
| -0.329
| 0.478
|
Cc1cccc(N)c1C(=O)Nc1ccnc(NC(=O)C2CC2Cl)c1
| -8.555
| 18.705
| 0.458
|
COc1cccc(Cl)c1C(=O)Nc1cc(Nc2cnc(C)cn2)ncc1F
| -8.491
| 11.892
| 0.482
|
Cc1cccc(C(=O)Nc2cc(NC(=O)C3CCCO3)ncc2F)c1F
| -8.965
| 12.454
| 0.468
|
CSCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(NC(=O)C3CC3)cc2Cl)c(F)cn1
| -9.134
| 10.981
| 0.53
|
Cc1cccc(Cl)c1C(=O)Nc1cc(NC(=O)C2CC2C#N)ncc1F
| -9.722
| -5.184
| 0.463
|
CCOC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)c(F)cn1
| -8.151
| 11.845
| 0.449
|
O=C(Nc1cc(NC(=O)C2CCCCC2)ncc1F)c1cccc(O)c1
| -8.913
| 9.353
| 0.474
|
COc1c(F)cccc1C(=O)Nc1cc(NC(=O)C2CCOC2)ncc1F
| -8.159
| 11.7
| 0.473
|
Nc1ccc(Cl)c(C(=O)Nc2cc(Nc3ccncn3)ncc2F)c1
| -9.023
| -12.602
| 0.457
|
O=C(Nc1cc(Nc2cnn(C3CCOCC3)c2)ncc1F)c1c(F)cccc1Cl
| -9.95
| -18.823
| 0.498
|
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cccc(Cl)c2)ccn1
| -8.144
| 5.14
| 0.477
|
Cc1cccc(C)c1C(=O)Nc1ccnc(NC(=O)OC(C)C)c1
| -8.087
| 11.198
| 0.461
|
O=C1CC(C(=O)Nc2cc(NC(=O)c3ccc(Cl)cc3F)c(F)cn2)C1
| -8.826
| 1.767
| 0.462
|
O=C(Nc1cc(NC(=O)c2ccccc2)ccn1)NC1CCC1
| -8.191
| 11.002
| 0.449
|
COCC(=O)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)ccn1
| -9.116
| 9.229
| 0.479
|
O=C(CO)Nc1cc(NC(=O)c2c(Cl)cc(CO)cc2Cl)c(F)cn1
| -9.678
| 7.866
| 0.469
|
COC(=O)c1ccnc(Nc2cc(NC(=O)c3cc(N)ccc3Cl)ccn2)c1
| -8.41
| 2.85
| 0.491
|
COc1ccnc(Nc2cc(NC(=O)c3c(Cl)cc(OC)cc3Cl)c(F)cn2)c1
| -8.704
| 11.507
| 0.504
|
O=C(Nc1cc(NC(=O)c2ccccc2F)ccn1)NC1CCC1
| -8.574
| -1.429
| 0.454
|
COCC(=O)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)c(F)cn1
| -8.903
| -4.934
| 0.456
|
Cc1cccc(Nc2cc(NC(=O)c3c(N)cccc3Cl)ccn2)n1
| -8.266
| 11.953
| 0.466
|
Cc1ccc(F)cc1C(=O)Nc1ccnc(NC(=O)Oc2ccccc2)c1
| -8.142
| 2.066
| 0.479
|
COc1cccc(Cl)c1C(=O)Nc1ccnc(Nc2ccc(C#N)cn2)c1
| -8.047
| 2.602
| 0.476
|
CNC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cc(OC)cc2Cl)c(F)cn1
| -8.953
| 11.742
| 0.518
|
O=C(CSC(F)F)Nc1cc(NC(=O)c2cccc(F)c2)ccn1
| -8.093
| 4.249
| 0.449
|
O=C(Nc1ccnc(Nc2ccccc2)c1)c1ccc(O)cc1F
| -8.712
| 7.284
| 0.45
|
O=C(Nc1cc(Nc2ccccn2)ncc1F)c1ccccc1
| -8.499
| 8.062
| 0.438
|
COc1ccc(C(=O)Nc2ccnc(Nc3ccc(OC)cn3)c2)cc1
| -8.151
| 16.803
| 0.484
|
Nc1cccc(C(=O)Nc2ccnc(NC(=O)C3CCCO3)c2)c1Cl
| -8.542
| 9.299
| 0.468
|
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)ccn2)nc(N2CCC2)n1
| -8.715
| -13.086
| 0.504
|
Cc1cc(Nc2cc(NC(=O)c3cc(F)ccc3Cl)c(F)cn2)nc(N2CCC2)n1
| -9.263
| -16.999
| 0.509
|
NC(=O)C1CC1C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1
| -8.044
| -0.576
| 0.471
|
O=C(Nc1ccccn1)Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccn1
| -8.622
| -0.097
| 0.484
|
Cc1ccc(C(=O)Nc2cc(NC(=O)C3CCC3)ncc2F)c(Cl)c1
| -9.068
| 1.539
| 0.466
|
COc1c(F)cccc1C(=O)Nc1ccnc(NC(=O)NC2CCC2)c1
| -8.354
| 6.601
| 0.478
|
Cc1cccc(N)c1C(=O)Nc1cc(NC(=O)C2CC2Cl)ncc1F
| -9.065
| 18.547
| 0.456
|
O=C(Nc1cc(Nc2cnn(C3CCOCC3)c2)ncc1F)c1c(Cl)cccc1Cl
| -9.597
| -15.697
| 0.505
|
Nc1ccc(C(=O)Nc2ccnc(Nc3cccc(C(F)(F)F)n3)c2)c(Cl)c1
| -8.697
| -1.072
| 0.48
|
CCc1cc(Nc2cc(NC(=O)c3cccc(Cl)c3)ccn2)nc(N)n1
| -8.284
| 7.687
| 0.477
|
Cc1ccc(C(=O)Nc2ccnc(Nc3ccncn3)c2)cc1
| -8.035
| 18.157
| 0.45
|
COc1c(C)cccc1C(=O)Nc1ccnc(NC(=O)C2CC(O)C2)c1
| -8.273
| 5.668
| 0.48
|
End of preview. Expand
in Data Studio
Molecular dataset: 10,000 TYK2 inhibitors (SMILES strings) with Docking scores and Relative Binding Free Energy (dG)
Dataset from paper:
James Thompson, W Patrick Walters, Jianwen A Feng, Nicolas A Pabon, Hongcheng Xu, Michael Maser, Brian B Goldman, Demetri Moustakas, Molly Schmidt, Forrest York, Optimizing active learning for free energy calculations, Artificial Intelligence in the Life Sciences, Volume 2, 2022, 100050, ISSN 2667-3185, https://doi.org/10.1016/j.ailsci.2022.100050.
https://www.sciencedirect.com/science/article/pii/S2667318522000204
original source: https://github.com/google-research/google-research/tree/master/al_for_fep
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