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
31096 CCC1C2C1C21CC1C(O)O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31097 C1=CC2N3C=CCC4C5CC6OC65OCC45C(CC1)C235 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31098 CC12C(C3CC3C3C4C5CCC534)CC1C2NC1CC1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31099 C=C(C)[C@H](CCC)C[C@]12C[C@@H]1C[C@@]1([C@@H]3CC[C@H]4C(=CC)C[C@@H]4N[C@H]4[C@@]56C[C@@H](C[C@H]31)C[C@@]45O6)[C@@H]2C[C@@H](O)CC GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31100 C=CCC[C@H](COO)[C@@H]1C[C@H]2[C@@H]3[C@@H]4CC[C@H](C4)[C@]45[C@@H]6C[C@@H]7C[C@H]8[C@@H]([C@H](C1)[C@@H](C[C@]4(C=CCC)[C@@]765)[C@H]23)[C@]81[C@@H]2[C@H]1C[C@]21CCCCO1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31101 OC1(C2NC3CC3C2CC23C=CCCC2O3)C2CCCC=CN21 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31102 C=CCC(C)CC(C)C1CC2OC3N(OC(C)C21)C31C2C(C(C(C)C)C(C)C)C21 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31103 NC1C2CC12CCCC1CC1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31104 C1NC2C3CC32C2CN12 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31105 NCC1OC2CC(N)C2OC1O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31106 CC1CC12OC1C3OOC31O2 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
31107 OC1CCC1C1OC1O GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31108 NC1CC2C(CC34OCC3C4C34C=CC=CC3C4)C12 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31109 CC1CC(C)C1C1NC2(CC3OC4C(C)C34)C3C(C)C32N1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
31110 C=CC1CC1(OCC1CNC(C)C(CCCC(C)C=N)CCC1C)C1CC1 GraphBP 4XLI ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

31096 to 31110 of 73725 items. Total 4915 pages.