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
30841 C=CC1(C)C(OCCCC2C3C(CCCC)CC3C2C2CCC3CC4C5CC(C2)C345)C1(C)N(C)CF GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30842 CNC(CC(C)=O)CC1(I)CCC1C GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30843 CC(C)CNC(=O)NC1CCC1 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30844 FC(F)CC12OC13C=NNC32 GraphBP 8DMA ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30845 CCCCCC1(C)CCC(CCCCCC(C)CC2OC2F)C(F)(F)C1(F)F GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30846 OOPOC12NC1C2P(O)O GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30847 C=CCCCC[C@H](C)[C@@]1(C[C@H](O)CCN)O[C@@H]1C=CC=CC[C@H](C)CCC GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30848 C=C1CCC2C(C)(C1)C2(OO)[SiH](C(O)CCS)C1CC1OO GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30849 C=C(C=CCC[C@@H]([C@@H]1CC[C@@]12C[C@@H]2[C@]12C[C@]1(C[C@H](OC)[C@H]1CC[C@H]3CC[C@@H]13)[C@@H]2C)[S@H](=O)[C@H]1CO[C@H]1C)CCCC[C@@H](C)CC GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30850 O=C(O)CCc1ccccc1 GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
30851 C=C(C(=C)C1CC1CC)C1CC2CC2CCC1CC1(C)CC1CC(CCC)OC12NC1OC1(C)CC1CCCC1CC2C1 GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30852 O=CO[C@H]1C[C@H]1[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C=CC[C@@H]1[C@H]2CC=CC[C@H]21 GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30853 CC1C=CCCC1CCC1C2C(O)(C3CC3)CN(C)CC12CC1C=CCCC1 GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30854 C=CCC(C[SH](CC)CCOC(C)C(CC)NC)C1([O])[N]C2OC21 GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30855 CC1C2C(NC3(C)N4CC43C)C13CC23C1CCC1 GraphBP 5N0F ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30841 to 30855 of 73725 items. Total 4915 pages.