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
30931 CC1CCC(CCC2CNCCNNCC(=N)O[Se]2)CCNC(O)CC1 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30932 C1CC(CC(CC23CC2C3)NCCC2CC2)C1 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30933 C=C(CSCCCl)C(N)C12CC1N2 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30934 C=C(C1CC(C)N1)C1C2CC(C)N(C3CCN3)C21 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30935 OC1(C2CCCC2)CCCC1 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30936 OOC1CCC2(CNC2)C1 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30937 CC1OC1C1NC1CCCCC1CO1 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30938 C=C1CCCCC2CC3C4C(C12)C34CC1C(C2CCC3CC32)CC2C(CCC3(C(C)(C)C)CC13)C(C)C13C(OC)C1C23 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30939 C=CCCC[C@@H]1CC[C@@H]2[C@@H]3[C@@H](O)[C@@H](C1)C[C@@H]1[C@@H](C(=C)C)C[C@@H]4C[C@@]1(C([C@@H](C)[C@H](C)CCCC)=C[C@@]1(C=C)C[C@H](C(C)=CC)[C@@H]41)[C@H]23 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30940 C=CC(CO)(CC(C)CN)CC(C)(O)COC GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30941 CC(C)OC1C2C1C1OCCC3CCCCC4C35C(C)CCC2C145 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30942 C1CC2CC2CC2CC3C(C1)C23 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30943 C=CC1C2CC(CC)CC3CC(C4CC(C[Se]NC(CC)CCCC(C)CCC(C)OCOCCCCCCCF)C14)C32 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30944 C#CCCCN1CC=CC1 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30945 C=CC1(C)C2CCC2C1C1CC(C2CC3(CO)CC(CCCCC(C)(C)C(N)C4CCC5CC(CCC)C4C5)C(=O)CC2C3)N1 GraphBP 5J0D ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30931 to 30945 of 73725 items. Total 4915 pages.