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
65881 COC1C=C(O)C(CC2CC3CC2CNC2C(O)C(OCCCO)=C4C(=C(O)C32)CC(O)C4Cl)C=C1O TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65882 CCCCC1CC2CCC(C3C(O)CC(CC)(CO)C3O)OC(OCCOC)N2C1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65883 CCCC(CC(O)CN(CC(O)CC(C)C)C(=O)c1cccc(C)c1)N(CCC1C(C(C)N)C(C)N(O)C1C)C(C)=O TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65884 CC(C)CCCCOC(=O)CC1OC(CO)C2=C(COC(=O)C(C3CCC(C)C3)C(C)O1)C(C)C1=C2CCC(CC(=O)O)C1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65885 CCCC(CCC(C)C(C)C)C1C(O)CC(C)C2C1C(O)C21C(CCCC(C)O)CC1(C)O TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65886 CCCC(C)C1=NC(=O)C=C(C(NO)C2=C(CC)C(C3C=C(C)C=CC3C(C)O)C=CC2)C1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65887 CCOC1C2=CC3C(O)=CC(C(=O)OC(C)C(C)C)C(O)C3=C(OC)C2NC1O TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65888 CCCC(C)C(C(=O)O)C1CC2=C(NC(C(C)CO)=N1)C1=C(CCC2CO)CC(C(C)CC)C1 TargetDiff 3O96 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65889 CCCC(O)CCOC1C(C(C)O)C(=O)C2N(C(O)(Nc3ccccc3)C3=C(C)CSC3)CCC12O TargetDiff 3O96 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65890 CC12CCC1NN(C1C(=O)NC3C=CC=CC3=C3OC4=C(C5C=NC=CN45)N31)c1ccccc12 TargetDiff 6NFH ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65891 CN1C(=O)C2C=CC=CC2C(=O)OCC2CCC3=C2CNC3C2=C3CCCCN3N=C3C=CC1=CC32 TargetDiff 6NFH ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65892 Cc1cccc(C=C2C[C@H]3C4=C5C6=C(CC=CC6=CC4)[C@](O)(Cc4ccccc4)N5C4=NC(C(C)(F)F)=CC2N43)c1 TargetDiff 6NFH ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65893 CC(=CCNCF)N1CN2C=C(CC=N2)[C@@H](C(F)F)C2Cc3c(ccnc3[C@@H]3N=C1O[C@H]1C=CC(Cl)=CC13)O2 TargetDiff 6NFH ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65894 O=C1NCC2C=C(CC=N2)C2Cn3c(c4ccc(Cl)cc4/c3=C/Cc3ccc1cc3)=NC2=O TargetDiff 6NFH ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65895 COC1CC2=C(C1)C1NC(=O)C3=NC(=O)NN4C(=C31)N(C2)c1ccccc1C4C(C)N TargetDiff 6NFH ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

65881 to 65895 of 73725 items. Total 4915 pages.