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
30916 O=C[C@@H](CCCC=CCCC[C@@H]1C[Se]1)[C@H]1C[C@H]1O GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30917 NC1C(CCC2CC(F)[Mg]2)C1(O)O GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30918 CC=CCC[C@@H]1[C@H](C2=CC=CC=CC2)[C@@H]1CCC(=O)O GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30919 CCC(C)C1C2C(CC(N)SC3CCC(N)CCCC3C)C12 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30920 C=C(C)CC1(SCC)C2C(CC3C4CC(N)(CCC)CCCCC(O)OC4C3C3(F)CC3C(=C)CC(CC)CCCN)C21CC GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30921 CCC(C)CC1CC(C(C)CC2C3C4NC5(CN5CC(C)(N)CC)NCC5C6C7C8CC(CC)C76C5(C)C8C(CC)C4C23)C1 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30922 C=CCCCC12NCC1(NCC1CCCC(CCC(=C)C)C1)O2 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30923 C=CCCCC(O)CCC([O])[S](C)C1CCCCC23C(C(=C)CC(CC)CC)C2C3C2CC(C(N)O)C(N)(I)C2C1 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30924 C=CCCCc1ccc(C2CCC=CC3CC32)cc1 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30925 NC1CCC2CCOC2C1 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30926 CC1(CC2CC2)COOOC1 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30927 CC[C@@H](C)C=C[C@H](O)[C@@H]1[C@@H]2[C@H]1C[C@@]21[C@H]2C[C@H]21 GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30928 C=C[C@H](N)[C@@H]1CC[C@]1(C)CC[C@H](C=CCC[C@H](O)[C@H]1C[C@H]([C@@]2(C)[C@H]3[C@@H](CC)[C@H]32)[C@@]23[C@@H]4[C@H](O[C@@H]1N42)C31CC1)C[C@@H]1[C@@H]2C[C@@H]2[C@@H]1CC GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30929 C=CC1OCCC1C1C(CC)C12CC(C)CNC1CCC(C3CC3(O)CCCCCC)C1CC1C3C4C1C34CCC2CCN GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30930 CCC(CO)C1(C)C(C)CC1(C)CCC1CC1(CC)C1C(CC(C(C)(O)CC)C2(CC)CC23CC(C)CCN3)CC2CC1C2C GraphBP 6DH1 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

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