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
23506 [C]=C1[C][C]([O])[C]C2([C]O[C][C][O])N3[P][C@@]132 DiffSBDD 4R3W
23507 [C][C][C][C]N([C])[C]([C][C])[C][C][C]=[C] DiffSBDD 4R3W
23508 [C][C][C][C]([C])[C][C][C][C][N][O] DiffSBDD 4R3W
23509 [C][C]1[C][N][C]/N=[C]\[C]2[C]([C][C]3O[C]4[C](O[O])[C@@]45[C]([C][C]C4([C])[C][C]4)[C]35)[C]12 DiffSBDD 4R3W
23510 [C]ON1[C@]2(O[C][O])[C][C@@]12[C][C][C]([C])[C] DiffSBDD 4R3W
23511 [C]=[C][C]1[C][C@]12C(=C=[C][O])[C@@]2([C][O])N([O])P1[N]O1 DiffSBDD 4R3W
23512 [C][C][C][C]1[C]2O[C]2[C][N][C]1N1[C][C]1[C]1[C][C]1 DiffSBDD 4R3W
23513 [C][C][C@@]1([N][O])N([C]2[C]N2[O])N1N([C])[O] DiffSBDD 4R3W
23514 [C][C][N][C]1[C]([C]2[C]3[C][C@]32[C])[C@@]12ON2[P@@]1(=O)[C]N1N([C])N1[C]([O])[C]1[C]([C][N]O[O])N1[C][C]1[C] DiffSBDD 5EW0
23515 [C]=C1[C]2[C][C]2[C][C@@]2([N])[C][C@@]12C([O])=C=O DiffSBDD 5EW0
23516 [C][C][C][C][C]1[C@]23C4([C][C]4)[C@@]24[C]2[C]([C][C][C]5[C]([C])[C@@]513)N24 DiffSBDD 5EW0
23517 [C]=[C][C][C@]12[C][C]([C]([P])[C][O])[C@]34[C][C]3[C@]43P([O])C34[C][C@@]43[C][C]4[C]N4[C][C@]45[C]1[C@]24N35 DiffSBDD 5EW0
23518 [O]ON1[C]2[C][C][N][N]ON3O[C]3[C]21 DiffSBDD 5EW0
23519 [O][C][C]N1[C]2[C][C@@]23N2[C]([C][O])[C@]23[C][N][C]ON=C1[O] DiffSBDD 5EW0
23520 [C]C1([C][C]([C]2O[C]2O[P])[S]([C]([N])[O])C([O])=O)[C][C]1 DiffSBDD 5EW0

23506 to 23520 of 73725 items. Total 4915 pages.