DrugGen

Introduction

We evaluated the molecular generation methods and generated molecules using PoseBusters[paper]. Considering that PoseBusters is also suitable for evaluating molecular docking methods, we only retained indicators that may have reference significance in molecular generation and displayed all evaluation results on this page.

Section 1: An Overview of PoseBusters

Section 2: PoseBusters Filter Waterfall

The moleculars that cannot be Kekuleized have been excluded.

Section 3: Detailed Test Result Search

id smiles method pdb id PB valid mol pred loaded mol true loaded mol cond loaded sanitization all atoms connected bond lengths bond angles internal steric clash aromatic ring flatness double bond flatness internal energy protein ligand maximum distance minimum distance to protein minimum distance to organic cofactors minimum distance to inorganic cofactors minimum distance to waters volume overlap with protein volume overlap with organic cofactors volume overlap with inorganic cofactors volume overlap with waters
65671 N=C(N)c1ncnc2c1NCN2C1C(O)C(O)C(O)C1O.O=P(O)(O)OP(=O)(O)O TargetDiff 4OZJ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65672 N=c1nc2n(c3c1NCN3)C1OC(O)(O2)C(O)CC1OP(=O)(O)O TargetDiff 4OZJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65673 N=C1NC(=N)C(C(=N)C23CC(C(=O)OP(=O)(O)OP(=O)(OP([O])[O])OP(=O)(O)O)OC2(O)CCN3)N1 TargetDiff 4OZJ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65674 N=C1N=CN(O)C2C(=O)C(C3OC(CO)CC4C(O)C(O)=CC=CC4C(c4ccncc4)C3O)CC12 TargetDiff 4OZJ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65675 CC1=NNCCCC1=N[C@@H]1C[C@@H]([C@H](O)[C@H](O)C(=O)O)OC1=O.[O]P([O])OC(=O)[P](=O)O TargetDiff 4OZJ ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65676 CC(=O)C(O)C(C(=O)O)C1C(=O)OC2OC1OC(O)(COP(=O)(O)OCPP(=O)(O)O)C2O TargetDiff 4OZJ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65677 CC1C(CCC(=O)C2(O)CCC2C2OC(F)C(C(F)(F)C(F)C(=O)O)C2O)CCC12C(C)(O)CCCCC2(C)O TargetDiff 4Z1J ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65678 CC1CC(C)(O)C(F)(F)C(=O)CC1(O)C1CCCC1F.FC1C=CCC=C1 TargetDiff 4Z1J ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65679 O=C1C2CCC/C(=C(\O)c3cc(ccc3NS(O)(F)F)C(O)C3C4=C(C=CC=CC4)CN13)O2 TargetDiff 4Z1J ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65680 CO/C1=C2/CC(CCc3cccc(=O)n3/C=N/C(O)(C3=CC(C=N)=C(C(N)=O)CC=C3)CC1)N(O)C2 TargetDiff 4Z1J ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65681 CCC1CC(C)(O)OS(O)(O)OC1OC(CC)C1C2=C(C=CC(OC)C2O)CC1OC TargetDiff 4Z1J ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65682 NNC1=CC2CN3C(C2=CC1)C1=CC=C(C(F)(F)F)C(O)(O)C1N1CCCC31 TargetDiff 4Z1J ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65683 CC1C(OO)CCC(C2CCCC3CCOC32)C(C)C1C(C)C(C)C12CCC(O)(OC1=O)C(=O)C2 TargetDiff 4Z1J ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65684 CC1=C(C(N)=O)C(F)=CC=C(OC(=O)C(C)C2CCCCC2F)C1C(=O)O TargetDiff 4Z1J ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65685 C=NC1=CC(C(F)(F)F)C(F)=CC1Nc1ccccc1O TargetDiff 4Z1J ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65671 to 65685 of 73725 items. Total 4915 pages.