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
31111 C#CCOC1(OC2CC23C2N3CC(C)C3C4C(CC)C342)C2CCC21 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31112 CCCC=CC[C@@H](N)C[C@H](C)CCN(C)C[C@@H]1CCN[C@@H]1N(C)[C@H](C)CC[C@]1(C)[C@H]2C[C@H]21 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31113 CC1(N2C3C(=O)C(N)C32)CC1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31114 CCC1C(CO)C1CC1CC1C1OC1CC(C)(C(N)CC(C)O)C1C2C1C2C1(C)CC2C(C1)C1C2C1N1CC(C)C12COO2 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31115 CC(CC1CC1)CC1CC1C(C)(C1CCC23CC2(C1)C3)C1C(CC2CC2)C2CC3C(C2)C31 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31116 CC1CCCN2CC3NNN1C32 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31117 CCCC1CC1CC1CC12CC1C(C(N)C3CC3)CCC3(C)C1C32 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31118 C=CCC1CCC1CCO[SH]123CCC4C[SH]567C4CC5C(C)(OC)C6(F)C17C2C3O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31119 CCC1CC(O)C(OC)[Se]O1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31120 C=C(CO)C1CC(C)CCC(OCl)(OI)C2(C)CCC(C#CC34C(O)C5CC(C6CC6)C(C5C(=O)CCC)C3C4CCl)C3OC132 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31121 CCC(F)(F)C(=N)CCC1CCC2(C)NC3CCC(CC4C(C)C4C4(Cl)CC5CC54)CC(CC3)CC2C(C2(NC)CCC2N)C1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31122 CC(O)C1CCCCC(N)CN(CN2COC2C)NC23CC2C(C)P3C1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31123 C=CC(=C)C(C)CCC1CC2C1OC(C)(C1(C3OC3(C)CC(C=C)CCS)OC1CCC)CC1(C3C(C=C)C4CC(C)C43)CC21 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31124 ClCC12/C=C\CC3CCCC4C5C=CC=CC54C3CC3CC34CC1(C4)C2 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31125 CNCC=C[C@H]1C[C@@H](O)CON1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31111 to 31125 of 73725 items. Total 4915 pages.