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
30871 CC12CC1C2CC1C(O)C1C(N)OC1CC1 GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30872 C=C1CCNCN2CC(C3CC(CCC(NNN)OC)C3CC)C2CCC(CC)C2(NC1)OCC21CC1 GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30873 CCCCCc1ccccc1 GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30874 CC1C(CCSCCC(F)CC(N)CI)C1C1C2CC1C1CC1(CC1CC1C1C3C45CC4C(OCl)C(CC(C)([O])[S])CC135)C2 GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30875 CCCCC1C2CCC(Nc3ccccc3)N3CC3N12 GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30876 C[C@]12/C=C\CC[C@@H](C=CCCN)[C@H](CC(=O)C=O)C[C@H]1C2 GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30877 CCCCC1C2CC(C3C4C56OC(C(C)C)C5C346)C(CCCCl)C(O)CCC3CC(CC4C5CSC6C(OO)S46C5)C3C12 GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30878 C[C@H](C=C[C@@]1(O)CC=CCCC1)CCN GraphBP 5JSG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30879 OP(O)OCOP(O)OP(O)OP(O)O GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30880 OC1OC1C1C2C(CCC3CC3)C21 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30881 NC1C2=CCCC(N)S23C1C3(O)O GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30882 CCNCC1CCCN(N)C1 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30883 NNNC1(C23CC24CC43)C(OO)C1[Mg]O GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30884 CC(CO)C1CCC1CC1NC1C GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30885 C=C(C)CCC1C2N(CC3(C)CC34CC4C3CCC3CC3CC(C(C)C)NC3C)C12NC1CO1 GraphBP 5O9O ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30871 to 30885 of 73725 items. Total 4915 pages.