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
64831 CCS([O])([O])C1/C=C/C(C2C=C(N(C)C)N=CN2)=N\CCC(CO)C(O)C1O TargetDiff 6GZM ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64832 COC1=c2ccnc3c2=C(C1)OC1CCC(C)(O)CC1C3N TargetDiff 6GZM ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64833 NC1C(O)CC2CCCC3CCc4cccc(c4)C4=C=C5C(CC32)C1CN5CC=N4 TargetDiff 6GZM ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64834 O=C1NC2=CCC=C3C2c2c4c(nc5nccc1c25)NC(O4)C1CNCCN3C1 TargetDiff 6GZM ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64835 OC1=CC2C(=CC1)c1sc(Cl)c3c(F)c4c5c(nc6nccc2c6c5c13)C(F)(F)C4F TargetDiff 6GZM ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64836 COc1cncc2c1OC1CCC/C1=C1\C=CCC=C1O2 TargetDiff 6GZM ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64837 COC(=O)[C@@H]1CC[C@@H](O)C1=CC1=NNC(C)=C(c2cccc(C)c2)N1 TargetDiff 6GZM ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64838 OC1CN2C3=C1C(Cl)C1=C3N(CCC3(O)C(O)COC23)NC1 TargetDiff 6GZM ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64839 CC(=O)N=COC=C=C1[C@@H](CN[C@]23CC[C@H](O[C@H](C(=O)O)C2)O3)[C@@H](O)C(O)(O)[C@H]1O TargetDiff 5M77 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64840 CC1(C)C(=O)C(O)C(C2C=C(Cl)C=C3C4NCNC4C(C(O)O)CNC(=O)C32)C1C(=O)O TargetDiff 5M77 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64841 CN(C=C[P@@](C)(=O)O)[C@@H]1C=CCC[C@@H]2C(=NCC#CCCC=C=C[C@H]3CC[C@@H]4CC[C@H](C3)C4)CC(=CO[C@H]3COC[C@H]3O)[C@H]21 TargetDiff 5M77 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64842 CC(=O)N1C[C@H](N)[C@@H](O)[C@H]([C@H](C)O)OC1=NC(=O)Nc1ccccc1.O=C(O)CO TargetDiff 5M77 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64843 CC1C(=O)NC2C(O)COC3=C4C2CC1CC4C1(O)C(=C3)CC(O)C1C(O)CO TargetDiff 5M77 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64844 CCC1(O)C(C)NC(C)C(C2C=C(C)CC(CNC(O)C(C)O)=C2)C1CC(C)(O)C(C)O.COC1COCO1 TargetDiff 5M77 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64845 CC1CCCN1.O=C(O)C1CC(C(O)CCCCC(CO)c2ccc(Cl)cc2)C(O)C1(O)O TargetDiff 5M77 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

64831 to 64845 of 73725 items. Total 4915 pages.