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
65701 N=C1C(C=O)NCN1C12CC(C(=O)O)C(O1)C(O)C2O TargetDiff 6Q54 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65702 ONC1=NC2N=CC3CC4NC(O)(CO4)C4C(O)C(O)C(O)C4NC(=N1)N2C3 TargetDiff 6Q54 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65703 NC(=O)C(O)C1OC(=O)NC(C2CC(CCO)=CC(=O)C2C2CCNN2)C(N)C(O)C1O TargetDiff 6Q54 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65704 NC1C2=CC(CO)CNCC2=NN=C1CO TargetDiff 6Q54 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65705 O=C(O)CCC1CC2CC(C(O)C(=O)O)C3C4OC(=O)CC4C(O)(O)C4CC=C(F)C1C4C23 TargetDiff 6Q54 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65706 O=C1C=CCC23CCCOC24C2=CCC5=C(CCC5O)C2CC4CC1C3 TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65707 CC(C)C1C(O)C(C(C)C(C)C(=O)O)C2(C)CCC3C(C(=O)O)CCCC1(C)C32 TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65708 ONOC1=C2C(F)=C3/C(O)=C4/C=CCC=C4CNNC4=CC=CCC4C3C2C=CC1 TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65709 O=C1NC(F)=C2C1=CC=CC2C(NC(=O)c1ccccc1O)c1ccccc1 TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65710 CC1CCc2cc(O)ccc2NC(C)(O)C2=CCC=C(O)C21 TargetDiff 6I64 ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65711 C/C1=C2\C(O)=CC(F)=C(F)C2CC(O)(F)C(F)C2C(C(C)C3=CCC=CC3CC1)C(F)C(F)C2(F)F TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65712 CCC1=C(C(F)C2=C=C(O)CCC(C3C=CCC=C3)c3coc(=O)c4c3C2=C=CCC4=O)CCC1F TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
65713 CC1C(O)C(F)(F)C(F)C(O)(C2(O)C3CC(O)C(O)C3C3C4CCOCC(CC32)C4F)C1C TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65714 Cc1cccc2c1Cc1c(ccc(C(=O)NO)c1F)C(CF)C1CC(C)C(=O)CCC1C2 TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
65715 CCC(C(=O)O)C1OC2C=C(F)C=C(F)C2CC2C=C(F)C(C(F)F)C(C2)CC1(O)F TargetDiff 6I64 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

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