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
31066 CCCCCCCCC1CC1 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31067 CCC(C)CC1(O)CC2C1C13CC21COCC3C(CNOO)C(CO)CC(CC=O)C(C)(CC)OS GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31068 CCCC1(S)COC(CC(C)(N)CCC(C)O)(CC23NC2C2C4C(C)C5C6CCC78CCC3CCC(C7)C8OC(N)CC62C54)N1 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31069 C=C1CCC2C(C34C5CC53C43C(F)C(C)(C)NC3C34CC3C4)C12C GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31070 C=CC(CC)CCC1CC(CCCC(O)C(C)[SeH])C(O)C1CCO GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31071 COC1CC1C(CC1CC(C)C1)C(C)O GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31072 OC12OC1C21OC1(F)F GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31073 CCCCC(N)CCC1C2OC(O)C12 GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31074 CCC12CC(C3C(NN)C(N)C3(C)C)C1C21COCC1O GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31075 CC(CC1=CC=CC=CC1)CC1CC1O GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31076 C=CCCC(CO)CC(C)CCCC1CCCC(CC2CC(C3CC3C3CC3(C)N)OC2C2NOC(P)C3(C)CC23Cl)CO1 GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31077 C=C(CCC1CC(C)C1)C(CCCC1C2C3CC132)C1C(O)CC1C(=O)C(O)CC(C)(CCNC)C1CCN2C(P)C3(CN23)C1C GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31078 C=CCC1C(C)CCCC2C3CC4CCC(CCC)C56C(C3)N5C2C6(O)C2OC3(OC(C(C)=O)C1F)C2C31CC1(C)CC4 GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31079 CC1(C2(C(O)C3C4C(O)C43)CCC2)CC1 GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31080 CCC1CC1CCCCC1CC(O)/N=C2\OC(/C=C\C1C)COCC2(C)O GraphBP 6DPT ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31066 to 31080 of 73725 items. Total 4915 pages.