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
67981 CC1(OC(=O)C(F)C(CO)C2CCC3(O)C(C2)OC(=O)C(O)C3O)C=CN=C(OCC2NC(=O)CO2)C1 TargetDiff 5Z66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67982 CC(C(=O)O)C(O)CC(O)(CO)COC1C(O)OC(O)(C(O)C(C(O)CO)C(O)CC(O)F)C(O)C1O TargetDiff 5Z66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67983 CC(O)C(O)OC(OC(CO)OO)C(=O)OC(O)CC(O)C1(O)C(O)C(O)C2OCC2C1CO TargetDiff 5Z66 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67984 CC1C=NC(=N)N=C1CN1C(=O)C(O)C(CO)C(O)(OP(=O)(O)O)C1(O)O TargetDiff 5Z66 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67985 CC(F)C1C2C(O)C(O)OC3C(=O)OC(CCCC(O)CO)C(O)CC(O)C(CCN1C(=O)C(=O)CCC1CCCO1)C32F TargetDiff 5Z66 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67986 CC(OP(=O)(O)OP(=O)(O)O)C(O)C(O)C1=NC2=CN(C)C=NC2=NN1 TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67987 O=P(O)(O)OP(O)O[C@@H]1CN[C@@H]([C@]2(O)CNC(=C3C=CC=NC3)C2)C1 TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67988 COC1=CC=CC(C2CCCC(C(C)P(=O)(O)O)C2)C=C1.O=[P](O)O TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67989 CC(C1=C(O)C(OC(CO)CC(O)C(=O)O)OC=C1)C(O)F.CC(O)C1COCC1CC(CC(COP(=O)(O)O)OP([O])[O])OP([O])[O] TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67990 CC1C=C2CN3CNC4C(O)C(O)C(C(C)(O)O)OC4C3C2=CC1C.O=C(OP(=O)(O)O)C(O)P(=O)(O)O TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67991 O=P(O)(O)O.O=P(O)(O)[C@H]1O[C@]2(O)[C@H](C3=CCC=CC3)CN2[C@H](C2C=CC(=C3C=CC=CC3)C=C2)C=C=C1O TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67992 CC1CCC(C2CCC3C2OC(C2CCC=CC(O)C2O)C(OC(=O)P(=O)(O)O)C3(O)O)C(O)C1F TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67993 CC(=C[C@@]1(O)[C@@H](CC(P(=O)(O)O)P(=O)(O)O)OC[C@H]1N1Nc2ccc(C)cc2N1)CCCCPO TargetDiff 4PVX ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67994 COc1cncc(C2CCC(C(O)COP(O)OP(=O)(O)O)NC2)c1C TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67995 CC1OC(N2OC(OC3C=CC(C(=N)N)C=CC3)C(O)C(C(=O)OP(=O)(O)O)O2)C1P(=O)(O)C[P](=O)O TargetDiff 4PVX ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

67981 to 67995 of 73725 items. Total 4915 pages.