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
30901 CC1CCC23C(C4C5CC54)CC2C13 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30902 CCC(O)CC1C(COOC(C)(O)CC(O)C(O)CC2(O)CC2C2(C)CO2)C(C(C)(O)O)OCOC2(C)C3CCC32C1OC GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30903 CC1(CC2C(O)C23CCC3)CC1 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30904 C=C[Mg]N1C2NC3CC45CC6C(CC7(CN)C8CC687)N(C)C6NC(CC(C)C6CC(C)([O])[Se])CC6CC6(C)CC21C34C51CC1 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30905 CCCC(CCCCC1CC1(C)C)CCC(CCN)[Se]C1C2CC34OCCCC35C(OC3(C6CC(CC)C6)C1CN3C)C45C2 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30906 NC(CCC1CC1O)C1NC(N(N)CNC2CC3CC32)C2C3C2C32C(O)N12 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30907 C=C(C)CC(C)C1CC1(N)CN GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30908 C=CC1C2CC/C=C\CC(CC34CCC3C4)N12 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30909 CC1CN1C(NC(=O)[N]C([NH])NC1/C=C\C2(/C=C\CCC1)CC21CC1C)C(C)C12CC13CC32 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30910 NC12COC(=O)CC(C1)O2 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30911 CC1C2CC(O)C3CC3(O)C12C(Cl)C1OC1C1CC1CCCCC=N GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30912 C=C(C)C1SC23CCC2C13C1CNCCC1CC1CCC(C)C1 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30913 C=C(CCCOC)CCC(Cl)CC1CC1CC1C(C(C)CC)C2C(C(C)=O)C12C1CC1 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30914 CCCCCC1C2C3C(CC4CC5CC(CCCI)C54)C123 GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
30915 C=C(C#CCCCCCCCC1CC(C)CCCC1CC(C)CCCC)CC(CC1(O)CCC1)[Se]O GraphBP 5K0M ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

30901 to 30915 of 73725 items. Total 4915 pages.