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 |
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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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