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
31051 C=C[C@H]1[C@@H]2C[C@@H](C3CC3)C[C@H](CCCC[C@@H](C)[C@@H]3C[C@H]3CC=NC)[C@]12F GraphBP 6GZD ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31052 CCC1NC(O)CC(CNN)C2C34CCC23C14 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31053 OC(O)C(O)CC1C2CC12 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31054 OC1OC1CCc1ccccc1 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31055 CC1C=CC2C(C)C2C1C1CC1CCNCN GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31056 C1=C(C2CC(CCCCCCCC3(C4CC4)CC3)C2)C2CN2CC1 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31057 CCC=C1C[C@]2(CO2)C[C@H](CC2=C[C@@H]3[C@H]([C@@H](CC)C2)[C@H](N[C@H]2C[C@H]2C[C@@H]2CN2)[C@]32C[C@H]2CC[C@@H]2CC[C@H]3C[C@@H](C2)C3)CCN1 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31058 CCN1CC(NC2CC2O)C(C)C1C(C)P GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31059 C=C(C(O)CCC)C1NC2C(C1O)N2OCC1CC(C2C34C(C)C35C(C)C254)C1C1(N)C2(C(C)F)C3C(CC(C)C)C312 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31060 CCC1CC1OC12C(C3CC3)C1C2(O)O GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31061 CC(C(F)CC12CC1C2C)C1C=CCCC1 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31062 C=C1CC(O)(O)C(C23CC24C3CCC42CC2F)C2CC12 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31063 C=CCC(C)CCC1CCC2(C)CC3CCC3CC(=N1)N2 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31064 CCCCCCOO GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31065 CC(CN)C1C2CC3(COC4OC43)C21 GraphBP 4V01 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31051 to 31065 of 73725 items. Total 4915 pages.