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
72451 CC1CCC2C3C(O)CCC4C5CCC(C)(C13C)C4(C5)C2(C)C TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72452 CC(C)C(F)C(CC(C)(CC1CCCC(O)C1)C(C)(O)C(C)F)C(O)C(C(C)C)C(C)(C)F.F TargetDiff 5VH0 ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72453 CC12CCC3CC(=O)CC3C1(O)C(F)CCC(O)C2F TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72454 CC12CC=C(C=C=O)C(O)C1C(F)CCOC(F)C2.F TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72455 CC(=O)NC1CC(F)(F)C(C(F)(F)OC=C=CC(F)CCNCF)=C1C TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72456 F.O=C(O)C(F)C(O)CC(F)(CF)C(F)C(F)(F)C(F)(F)F TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72457 CCC(C(O)C(=O)O)C(F)C(CO)C(O)C(C)C(F)F TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72458 CC(O)C1(OC(=O)CO)C(C(=O)O)C(O)=CC(C(=O)O)C1O TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72459 CC(=O)C1CCC2CC(C(=O)F)C(F)C(N2)C1(F)C(C(C)C)C(C)F TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72460 CC1=C2C(C)N(C(=O)O)CC3C=CCC(C1=O)C23C TargetDiff 5W1E ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
72461 NC1(O)CC(S)C(C2OCc3ccccc32)C1 TargetDiff 4CIG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72462 O=C(O)CC1=C(C2=CC=CC3CCCOC23)C(F)CC1(F)CF TargetDiff 4CIG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72463 CCOC(=O)OC1C2C=C(O)C=C3CC(F)=C=C/C=C4/OC(C)CC1C4=C32 TargetDiff 4CIG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72464 CC(C)C(O)C1CC(O)CCC1c1cnccc1O TargetDiff 4CIG ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
72465 COC1C=NC(c2ccccc2C)C=N1 TargetDiff 4CIG ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔

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