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
64621 CC1C2C=CC=CC2=NC2CCC3C(=O)N(O)C(C)C231 TargetDiff 5U49 ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64622 C=C1C[C@@H](F)C(C(F)(F)F)=C(C)[C@@H]1C=C(F)[C@@](C)([C@@H](F)OCC(C)=O)C(F)(F)F TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64623 O=C(O)C(=O)C1=CC=C(F)C2CC=CCC2=N1 TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64624 CC(C(CC(N)=O)C(=O)O)C(CO)C(F)OC1CCC(C(F)(F)F)C1 TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64625 O=C(F)C1=C(OO)C(c2ccc(F)cc2)C(C(F)F)C(F)C1F TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64626 C=C(C(C(=O)O)C(C)CC(c1cccc(F)c1)C(F)(F)F)C(O)(O)C(C)F TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64627 F.O=C(F)C(=O)C=C([C@H](Cc1ccccc1)C(F)F)C(F)(F)F TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64628 CC(O)(F)CC1OCC(CO)CN1C1=CCC(F)(F)C(F)(F)C1 TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64629 C=C1C/C(C)=C/NC(C)/C=C2/C3=C(CC=CC3)CC12 TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64630 OC(O)(O)c1cccc2c1NC1CCCCC1O2 TargetDiff 5Z7B ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔
64631 COc1ccc(CC2=C[C@@H](C=NNNO)C=C3O[C@H](F)[C@H](CF)C(=O)C(O)[C@@H]23)cc1 TargetDiff 5Z7B ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64632 CCCC(O)CC1=CCC2CCCC3C/C(=C\2N1)NC1C=C(C=CC1C)COC(=O)CNCN3 TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64633 CC.CC#CC.CCCNCCNc1ccc(C(=O)O)cn1.F TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✖ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64634 C.C.C#C.C=NC.COC1C=CCC=C1O.N.N=CNC1CC2=CN3CCCCCC3C(=O)C2C1.NCN TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✖ ✖ ✔ ✖ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔
64635 CC(=O)CCC(=O)C1COC(C(=O)NC(F)F)C1=O TargetDiff 6R1D ✖ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✔ ✖ ✔ ✔ ✔ ✖ ✔ ✔ ✔

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