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
30691 CC(C)C(O)CC1CC(C2CC2C(C)C(=O)O)C1Cl GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30692 CN(CO)CCCCCNC(C(=O)O)C1C2C3CCC=CC312 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30693 C=C(CCCC=C[C@@H]1C[C@@H]1C[C@@H]1[C@@H](O)[C@@]12C[C@@]21C=CC[C@H](C)C1)C(C)C GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30694 OC1OCC2C3C(O)(C4CCCC5CC5C4)C123 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30695 CC1CC1C1C2C1C21C2SN1C(NO)NC21CC1 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30696 C=CC(C)CCC1C2CCC(=C)C(C(CC)CC3(C)C4C56C(C)CC7CC8CC8C5C7CC436)CCCCCC3CCC321 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30697 C=CCC[C@H](C)CN[C@H](C=C(CCOCC[C@@](N)(CCCC[C@@]1([C@@H](C)CO)C(=C)[C@H]2CC[C@H]21)C[C@H]1CO1)[C@H]1C[C@H]1CC)CCC GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30698 C=CCC(C)(C)C1C(CCC2CC2NC2CCNN2)N1CC GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30699 CCCC=CC=C[C@H]1CC=CCC[C@@H]1CC=CCCCCCC[C@H](O)CS GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30700 CCCC(C)=C[C@@H](F)[C@H](F)[C@@]12[C@H]([C@@]1(F)CC(O)O)[C@@]21C[C@]1(C)O GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30701 CCCCC1NOC2OC12 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30702 CC(CC12C3C14CC1CCC1C342)C12NC1(O)O2 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30703 OC1OC1C1C2C1C13C(Cl)N1C23 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30704 CC1CC1C1C=CC2(C3CC1CC1CC4OC5(C1C35)C4[SH](CO)C[SH](C)CCC1CCC(I)C1)C1CCC3OC3C12C GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30705 C=C(CO)CCCC1(C2(CC3(O)C4CC5C6C7C(C(NC8C(C)C9CC(C(C)(C)F)C98)C(=C)C43)C567)CO2)CC2CC(C3CC3)C21 GraphBP 5VCZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30691 to 30705 of 73725 items. Total 4915 pages.