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
31141 C=C(C(CCCC(O)O)CCC(C)CCC(C)C(C)CC)C1C=CCCC1C GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31142 C=CCC1CCCC23CC2C(C1)C31C23CC21C(C(NCC)C([S])[S])C3C GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31143 CC1C2C(C3(C4OC4O)CO3)CC12C GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31144 C[C@H]1C[C@](O)([C@@H](CN)CCCCC=CCCC[C@@H]2CN2)[C@@H]1O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31145 CCCCC1CC2C3C1CC23C(CC(O)CCC1OOC2COC3C(C)C34CC43CCCC1C23)OC GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31146 CC1CC(C)C(CCCC(O)CC2CC3CC4NC(C2)C34)N1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31147 CCC1(O)C2CC(C3CC3C3CC3C)P21 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31148 CCCC1CCC2(O)CC2S2(C)CCCCC(CCC3C4CC4S3(O)[Si]3(O)CNC3CC=O)C[SiH](C34CC35C(N)C54)C(C2)C1O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31149 CCC1CC1C(CN)C1C2(CC3C(CCl)N3C3CC3C)C3C(NC(C)C(C)C4C5C(C)C45)C132 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31150 N=C(N=CNN)N=C(N)N GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31151 C1CC2CC2CC1CC1C2C3CC132 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31152 CC1C2(C3CC3)C34CC3C142 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31153 CC1CC2C1CC13NC1CC(C14C5CN(CO)C6C1C654)C23 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31154 O=COCC(O)CC1OCCC2CCC3CC3C1C2 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31155 C=NOC(C)C1CC(Cl)CC2CC2CCC(CC2CC2CNCC(=O)N2C(C)C2O)C2(C)OC2C(C)C(C)N2CC2C1CC GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31141 to 31155 of 73725 items. Total 4915 pages.