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
30886 C(CC1C2N1C1C3C(C4CC5CC54)C321)C1CC2CC2CN1 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30887 C=CC(CC(CCCC)C(O)C1(C)CC2C1C21CC2C3C(C)CC3C3NC(C)(C23)C1C1CC(=O)C1C=C)CC1(CC)CC1C GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30888 CC(COCC1CCC1C)CC1(C)CO1 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30889 CCCCCCCCCCCCC1(C(=O)O)C2NC21 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30890 OC1N(C(F)F)C1(F)CSCl GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30891 ClC1CC1C1C2C34CC3C124 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30892 C=C1CCCCC(N)[SH](C(O)O)CC2N(C)CC23CC3C(CCCC)CC1 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30893 CCCC[C@H](CC[C@@H]1CC2(CC2)N1)NCCCCCC=N[C@H]1CC1(O)O GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30894 CCC(CC)C1(C(C)C(O)CO)OC1CCCC(O)O GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30895 OC1CC1C1OC(OC2CCC2)(C23CC2C3O)C1CF GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30896 CCC(C1C2CCCN21)C1(O)N(C)C23N=CN4C5C4C54CC42N13 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30897 OC12OC1C2C1C2CCCNC21 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30898 C[C@]1(CN=CC2CC2)O[C@H]1O GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30899 CC12C=CC3C4CC(C5CCC6CC65)CC15C(CC2)C345 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30900 CC1C2C3OC12C1C3C2(O)C(CC3C=NC45CC4C4CC4C315)C2(O)C1CCC1 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30886 to 30900 of 73725 items. Total 4915 pages.