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
65851 CCC1C2CC(CC(=O)OC)C(O)C(O)C(O)C(O)CC(C2)C(O)(CC2CCCC2C)C1C TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65852 CC(CO)CC(C)(CC1CCC(C)C2C1NC(=O)N2C(C)C1CC(C)ON1)C1C=CCC=C1 TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65853 CCCNC1(O)c2cc(Cl)ncc2C(C(CO)c2ccc(C)c(Cl)n2)C1O TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65854 CCC1=C(C(C)CCCC(N)=O)CC(=O)NC(OC)C1CC1C(O)CC(C2=C(O)C(C)CO2)OC1C TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65855 CC1CCC2=C1CC(CN(C)C(=O)CC1NC(=O)C3=C(CO)NCC34C1N1CC3OCC3C14)C2 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65856 CC1C(=O)C(C(N)=O)C(OC(CCCCC2=CCCCC2)C(N)=O)C1O TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65857 CCCc1ccc(OC(=O)NCC2=C(C)C(CC(=O)O)S(O)(OC)C2)cc1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65858 CCC(C1=Cc2ccccc2C(C2=C(O)CC3C2CCC3(C)O)O1)C1=C2CCCC2=C(C)C1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65859 COC(CO)CCCC(C)C(CC(C)CC(N)=O)CN1C=Nc2c(sc3c2C=CN=CN3C)C1 TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65860 CCCC1C(=O)N(CCC(CC(O)CO)(c2ccc(O)cc2)C(C)C2CCC(O)C2)C(C)C(CC2CCCC2C)C1C TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65861 CCOCCC1CC(C(C)C(C)CC)=CC2CC(C)C(C3(C)CC(C)CC3OC(C)CC)CC21 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65862 Cc1cc(C(C)NC(=O)C2NC3CCCC3Oc3ccccc3C2O)ccc1C(=O)O TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65863 CCNc1c(C(C)C)cc(OO)cc1C1CC2SCC(CC(C)CC)C2(C)C1 TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65864 CC(O)C1CC(C(C)CO)CCC2(O)C(CC(O)CO1)OC(CN(C)C)N1CC(O)C(OC3CCOc4ccccc43)C12 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65865 CC1=CC2=C(CCC2)C(ON2CC3C4CNC(=O)C5=C4N(CN5)C3C2C2CCCO2)S1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65851 to 65865 of 73725 items. Total 4915 pages.