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
30736 CNC1[N]C(C/C2=N\C3CCC3CCC(CCCC3C4C5(Cl)C(C)C(CO)C(C)(C)CCC345)N2)(C2C3C(CCCCCl)C32)[N]1 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30737 C=C(CC1CC1)C1NC1N GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30738 C=C(CCC(C)C(CCC(O)C(=O)O)CCC1C2C3C(O)C132)CC(C)C GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30739 C=C(CC)[C@H]1[C@H]2[C@@H]3CCC(=CSCCCC)[C@@]4(N[C@@H]5[C@@H](O)[C@@H]54)[C@H](C)[C@@]312 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30740 CCC1CC2CC(NC(CC)C(CN)(CC(C)NC3C(C4CC4C)C4CC43O)OC)C1C2 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30741 CCCCCC1(CC(N)CCC)CC(C)[N]C2[N]C(C3/C=C(/CCC4CC4)C45OC(CC3)C(C)CCCCC4C5C34CC3O4)C21 GraphBP 5ISZ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30742 C[SH]123CC1CNOOC2C3 GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30743 CCCCCC1C2C(C3(O)CC3CCC)CC(N)N12 GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30744 CC(C)C1CC2C(CC1(C)N)[N]C2[N]C1OC1C1C2C3CC312 GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30745 CCCC1CC(CCCC2CC3(C=N)CC(=[Mg])CCOOC3O2)C1 GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30746 CC1CC(CC2CO2)C12OC2(O)O GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30747 CC(CNCCO)CC1OC1CC=O GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30748 CC1(CC(CC(O)O)C(N)=O)CC1 GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30749 CCCC1C(CC)C2C3OC4C(C45CCCCC4C(C)C4C5)C34C(C)C1C24 GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30750 O=C(O)C1C=CC2C(C1)C2C1CC2CC21 GraphBP 5LYR ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30736 to 30750 of 73725 items. Total 4915 pages.