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
66991 CC(C1=CCC(C)(CC2CN=CNC2=N)NC1C(O)F)C(CO)COC1(O)C(C2CCC(F)=C2F)CN2COC(=O)CC21 TargetDiff 4PP0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66992 CC(O)CC(O)CC1(C2CC3=NCNN=C3N2)C(O)C(O)C(C(O)C(O)C2=CCC(F)=CC2)C1O TargetDiff 4PP0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66993 CCN(CC(O)(C(=O)OC(=O)C1(O)COC(=O)C(C2CC(O)(O)C(O)C2O)CC1O)C1OCC(C(=O)O)CO1)C(O)C(=O)O.N TargetDiff 4PP0 ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66994 NCC(O)C(=O)CC1CC2C(CC1CF)C(C(=O)O)COC(C(O)C1OCCC=C1O)C2(O)O TargetDiff 4PP0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66995 N=C1NCC[C@H]2CCC/C(=N/C=C/OC(=C3C=CC(O)=CC3)[C@@H](O)[C@@H](O)CC(O)[C@](O)(F)[C@@H](O)[C@H](O)CCC1=O)C2 TargetDiff 4PP0 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
66996 CC(=O)COC1=C(OC2(O)C(O)CC3OC4C(O)C(O)CN4C3C2(O)O)C=CC=CC1 TargetDiff 4PP0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66997 CC(CN)CCC(=O)NC(=O)C(O)C(O)C1CCN(c2cc3cccc4c3c(c2OCN)NC4=N)CN1 TargetDiff 5QTT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66998 CC1CC2C1CC(c1ccc3c(N)cccc3c1)C(=O)N2c1cccc(C2CCOC2)c1 TargetDiff 5QTT ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
66999 CCC[C@@H]1CC(C(=N)C(=O)CCC2CC3=C(CC(N)=C(N)C=C3)C2)=C(C(=O)CC=COC)C1 TargetDiff 5QTT ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67000 CC[C@H](CCC[C@H](C)O)N=C1C[C@@H]2C(=C1O)[C@H](Nc1ccc(Cl)c(Cl)c1)CCCC2(O)O TargetDiff 5QTT ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67001 CC1=CCC2=C(C1)CN(CC(N)(O)C1NC(C)=C(C3CC(C)CN3)S1)O2 TargetDiff 5QTT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67002 CON1CCC(C2(O)CC(C3=CC4C=C(C)C(C)=CC4=CC=C3)C3CCCN32)N1 TargetDiff 5QTT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67003 COc1ccc2ccc(CC(=O)N3C4CCCC4CN3C(=O)NC3=CC(c4ccccc4O)C=CC=C3)cc2c1 TargetDiff 5QTT ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67004 CC(C)CC(O)CN1C2=NC=NNc3nccc1c32.O=P(O)(O)O.[O]P([O])OP(=O)(O)O TargetDiff 6CZC ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
67005 N=C1CC(=O)N=CN1C1OC(O)(O)C1(O)COP(CP(=O)(O)OP(=O)(O)O)OP(O)(O)(O)O TargetDiff 6CZC ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

66991 to 67005 of 73725 items. Total 4915 pages.