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
69706 CCC1=CC(O)C(C2CC(F)CC2C2CC(CNc3ccc(F)c(F)c3)C(=N)C(O)C2O)C=C1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69707 CC1N=CNC(NC2C=CC(OCCNN3C(=O)CC=C4CC=CC(O)=C43)CC2F)=N1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69708 CC1=C(O)C(CC2=C(N(Cl)c3ccncc3)CC(C(C)C(=O)O)C2)CO1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69709 COCCCCC(NCC1NNC2=C1CCCCN2)C(C)C(CN(C)O)OC TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69710 COC1CC(CCC(=O)O)C(C2CCOC2)C1C1C=C(O)C=C(C(C)=O)C(C)=C1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69711 CC1=CC(c2ccccc2NC2=CC(=O)N=C3NCC23)C=C(OCN2CCNN2)C1O TargetDiff 4G3D ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69712 CCCN=C(c1cc(CCCc2cccc(O)c2)cc(OC)c1)C1CC2=NCCN2C1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69713 N=C1NC2COC3=C(O2)C(C2=C1NC(Cl)C2)N(C(=O)C(O)C(O)CCCNC1C=CC=CC=C1O)C=N3 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69714 CC(N)=C1C=C(Nc2cccc(F)c2)CC(C(=CCCl)C2CNNC2)=C1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69715 CC1=C(CO)N=C(CNNCC2C=C(O)C=CC2O)C(Nc2ccccc2)C1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69716 COC1=Cc2ncnc3c2C2=C(O)C1C(C)CNCCOC(C#CNC1CCC(C)C1)C#CC(C(F)F)C(C)C(C2)C(F)O3 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69717 COC1Oc2ccccc2C2C3=C(Cc4cnnnc42)C(F)C(Cc2ccccc2O)C3C1O TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69718 CCC(=O)NOC1C=C2CC(C(=O)OC)CN2C2C=C(OC(=O)O)C=C(C)C12 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69719 CC1=CCC2=C(N1)N(CNC1=C(O)CC(CC(=O)NN3CC(C)c4ccc(CO)cc43)C1)CC2 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
69720 CN1CC(CCNC2=NCN=C(CO)NC2)C(C2=C3NNC(OC4=C(O)CC(Cl)N4)C3OC(=O)N2)C1 TargetDiff 4G3D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔

69706 to 69720 of 73725 items. Total 4915 pages.