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
30961 CCCCC(CC1CC2(S)C3CC3C(CCC)C(O)C3CC3C12)C1C2CC1C1C(C)CCC(CCO)CC(C)CC(CC)OC21 GraphBP 5NK4 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30962 CCCC=C[C@H]1[C@@H](N)[C@]2(C[C@H](N)O)CC=CC[C@H]12 GraphBP 5NK4 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30963 CCC(C)CCCC1CC1CCCC1CC1C GraphBP 5NK4 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30964 CC(CCO)=N[C@@H](N(CN)N[C@@]12[C@@H]3[C@H]1[C@@]32O)[C@]1(C)[C@H]2[C@@H](C)[C@H]21 GraphBP 5NK4 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30965 C=CN[C@@]1(C)C[C@H](C[C@@H]2C[C@H](C=CCC[C@H](CC)NC[C@@H]3CN3)[C@H]2CNCN[C@@H]2C[C@]34[C@H]2[C@]32[C@H]3C[C@@]324)C1[C@@]1(OC)C[C@@H]1CC GraphBP 5NK4 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30966 C[C@H]1[C@@H]2[C@H](C=C[C@H]3O[C@@H]3C3CC3)[C@H]12 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30967 CC12CC3(C4C5CC54)CC13C2 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30968 CCC1C/C=C\C2CC2CC(CCC23CC2C3)CCC2(OC2O)C2CC2C1 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30969 CCCCCC=C[C@H]1C[C@H]2[C@H](CC)CC([C@@H](CC)C(C)C)[C@H](C[C@@H]3C[C@@]4(CCN3)C[C@H](Cl)[C@@H]4C)[C@@H]3CCC[C@@]45CC[C@@]4([C@H]1C5)[C@@H]32 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30970 C=CC1N(C23CCN2C3)CC(CCC(COC2C3C4CC5C4C(C(C)CC4C(C6CC6C)N4F)C5C3N2C)C(C)O)[SiH]1F GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30971 CC(O)C(O)CCC1CCC1F GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30972 CCCCCCC12CC1(C(O)(F)C(CF)OC(CC(C)C(C(C)CC)C1CC1C(C)[SeH])C(C)CC1C(CC)C1C(C)CC)C2 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30973 [NH]C1[N]CNC2C(C3C4CC43)N12 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30974 C=CCC1=C2CCCCCC2CC(F)C1 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30975 CCC(CC(C)NC(C=N)CCC1C2C(O)C12)CC1CC2C3C(C)C4C(CC)CCC3C(OCNC3C(C)COC3C)C2C14 GraphBP 5CAU ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30961 to 30975 of 73725 items. Total 4915 pages.