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
31156 CCC1CC2NC2(C)C1CCC1C=CCNC1=O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31157 CC(C)CCC1CC2(C1)C(C)C2O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31158 CCC(Cl)C1(C)CC1NCCCC(N)C1CCC(CC2C3CC23)C1C GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31159 CC(C)C1CC2C(CC(C)C3CC3)CC(C)(C)/C=C/CCCCC12 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31160 CCCC1COC(=O)OC1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31161 C1=C[C@@H](CC2c3ccccc32)CC[C@H](C=CC[C@H]2CC/C=C\[C@@H]3C[C@H]3CCC2)C1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31162 C1CC23OC2C13 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31163 CC(C)C1CC(C)(O)C1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31164 NCC1C2C(NCCNC3=NC=CC4CC3CCC4C3CC45C67C8CC89C6C9(O)C6C34C675)C12 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31165 CCCC(C)CC12C3CN(C4C5COC4C5)COC4CC(O4)C4CCC5(C)C#CC6(C)C7C8C7(C7C9(C)N1C379)C86C2CCC5O4 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31166 C=C(CCCC(C1CC(C)(C(C)CCC)C1)C1CC(C(O)NCC)C(O)N1C)C(CC)CC GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31167 CCC(C)(N)NC1CC(C2CC(C)C2C)N1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31168 CCC(CCC1CC1(CC)C(C)CC)CC1CCCCCC(CC2CC2(C)C)C2CC2C(C2C3CCC32)CC2CC2C(C)CC1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31169 CCC(I)CC1CC(C(O)[SiH2]CC2(C)OC2CC)C1CCCC1CC2CCC3C1C23 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31170 C=C1/C=C\[C@@H]2[C@@H]3C[C@H]4[C@@H]([C@@H]4CC=COCCC)[C@]45[C@@H](CC=CC)[C@@]4(CCC)[C@@H]5[C@]4(COI)[C@@]56[C@]7(N)[C@]5([C@H]5C[C@](C)(O[C@H]15)[C@H]23)[C@@]476 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31156 to 31170 of 73725 items. Total 4915 pages.