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
26701 [N]C(=O)[C]1[C]2[C]([C]([O])C(=O)[C]=C=C3[C]=N[C]=N3)[C][C]N3[C][C]3[C]([N][O])[C]21 DiffSBDD 6BBX
26702 [C]=[C][C][C][C][C][P][C@@]1([C]2O[C]2[O])[C@@]2([C]3[C]4[C]O[C]43)[C](C([O])=[P])[C@@]21[O] DiffSBDD 6BBX
26703 [C][C][C]([C][C][C]=[C])[C][N][C]1[C][C][S]1[N][C][N][C]([O])[C]=C=C([C])[C]1[N][C]1[C][C][N] DiffSBDD 5O9Q
26704 [O][C]N(F)[C@]12[C]([O])[C@]1([O])C21[C]P1[O] DiffSBDD 5O9Q
26705 [C][C]([O])[C]1O[N]N([C][C]2[C][N][C]2[C])[C][C]([C][N])N2[C][C]2[C]1[C][N] DiffSBDD 5O9Q
26706 [O][C][C]1[N][C]([O])[C][C][C][C]1[O] DiffSBDD 5O9Q
26707 [C][S@@]12O[C@@]1([O])[C](/[C]=[C]/[C]1[C]3O[C]3N([O])[C]1[C]1[C]([N][O])C1=O)[C]2[C]=O DiffSBDD 5O9Q
26708 [O][C]O[C][C](O[O])O[C]1[C]O[C]2[N]N2[C]2[C][C]12 DiffSBDD 5O9Q
26709 [C][C][C][C]OC(=O)/N=[C]/[N][C]1[C]([C])[C]1[C] DiffSBDD 5O9Q
26710 [C][C]([N])[N][C]1O[C@]1([C][O])[C]O[C][C][C]1[C]C12[C]1O[C]12 DiffSBDD 5O9Q
26711 [C][C]O[P] DiffSBDD 6PVW
26712 [O][C]O[C]OOOO[C]1[C][C]1[C]1[C]2[C][C]OC(=O)[C]21 DiffSBDD 6PVW
26713 O=C1O[C][C]2[C][C]2O1 DiffSBDD 6PVW
26714 [N]=[C][C]1[C][C@]12[C][N]2 DiffSBDD 6PVW
26715 [C][C@@]1([C][C]=O)[C][C@]12[C][C]2[O] DiffSBDD 6PVW

26701 to 26715 of 73725 items. Total 4915 pages.