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
31006 C=C(C)CC1C(CC(=C)CCC(C)C(C)F)C1C(C)C1CC1C(CC)CC(O)(F)C(=O)O GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31007 NCCCC1NC1O GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31008 CCCCC(C)CC(O)OCC(O)C(C)CF GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31009 C=CCCC[C@H](C)C[C@@H]1/C=C\C[C@@H](C)C[C@@H](CC[C@H](C[C@H](C)N(C)C#C[C@@H](CCC)N=CC(C)C)[C@@H]2C[C@H]2CC(=C)CCC)C1 GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31010 S=CC12OC1C2CC1CC1 GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31011 CCCC=C(C)C[C@@H](CCC[C@@H]1C[C@H]2[C@@H]([C@@H](C)NNCC)[C@]21C=C[C@H]1[C@@H]2C[C@]1(C[C@@H](C)N)C[C@H](C)CCOCOC2=O)CNC GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31012 C=CCC(CCCC(C)(C)C)C(O)C(CC(C)CCC)NC=O GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31013 CCC/C1=C/C2C(CC(C(=O)N=N)NC1)C2C1C23CC2CC13C1C2OC21O GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31014 CCC(N)CC1C2C3C12NC(C1OC1OC1CC1)C31OC1O GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31015 CCCCCCC(CC)C1CC(O)(O)C23CC2C/C=C\CCC(C2C4C(NC)C24)C13 GraphBP 5KAB ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31016 CC12C3C1C32O GraphBP 5L9G ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31017 CCCCCC1C2OC12N GraphBP 5L9G ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31018 CCNCC1C(NCC2CCN2)N1CC1C2CC21 GraphBP 5L9G ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31019 CC(O)C1C(C)C1C1(F)CC2CC3CC(O)(CC(OF)C2C)CC2(CC45C(C6COC6C6CC61)C4C5C2C)CC12CC4CC31C42 GraphBP 5L9G ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31020 CC1CCC(C2CC2)C1C GraphBP 5L9G ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31006 to 31020 of 73725 items. Total 4915 pages.