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
24481 [C]1[C][P][C@@]2([C]3[C]S3)[C][C]2[C]1 DiffSBDD 2E6D
24482 [C][C][C@@]12[C][C@]13[C]2[C][C@]1([C]O1)[C]3[C]=O DiffSBDD 2E6D
24483 [O][C]C1=C([O])[C][C][C][C]1 DiffSBDD 2E6D
24484 [O][N][C][C]1[C]2[C]3ON=C([C]12)C1([C][C]1)[C]1[C]([C][C]2[C][C]21)O3 DiffSBDD 2E6D
24485 [C][C@]12[C][C]([N])[C][C]3[C][C@@]34[C][C@]14N2[C]=O DiffSBDD 2E6D
24486 [O][C]O[P]O[O] DiffSBDD 2E6D
24487 [C][C]1[C][C][C]O[C@@]12ON2O[O] DiffSBDD 2E6D
24488 [C][C]1[C][C][C]O[C@@]12ON2O[O] DiffSBDD 2E6D
24489 [C][C]N1[C]([O])[C@]12[N][C]2O[C] DiffSBDD 2E6D
24490 [C]=C1[C][C@@]12[C][N][C]([C][O])[C][C@]1([C]O1)[C][C]2[N] DiffSBDD 2E6D
24491 [C][C][C][C]([N])O[C]=O DiffSBDD 2E6D
24492 [C]N1[C]([C][C]2[C][C]2N=[N])[C]2[P][C@]23O[C]3[C]2[C]1[C@]21[C]([O])[C@]12[C]O2 DiffSBDD 2E6D
24493 [C]N1[C]([C][C]2[C][C]2N=[N])[C]2[P][C@]23O[C]3[C]2[C]1[C@]21[C]([O])[C@]12[C]O2 DiffSBDD 2E6D
24494 [C][C][N][C]1[C][C]1[C]1[C]O[C]1 DiffSBDD 2E6D
24495 [C][C@@]([N])([O])O[O] DiffSBDD 2E6D

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