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
23191 [C][C][C][C][C][C]([C])O[O] DiffSBDD 6POI
23192 [C][C]1C(=O)/C1=C(/[C][C][O])[C]=O DiffSBDD 6POI
23193 [O][N][C]1[C]2[C]OO[C][C]21 DiffSBDD 6POI
23194 [O]C1=[C][C](C2([O])[C]O[C]2)[C]2[C][C]21 DiffSBDD 6POI
23195 [O][C]1[C][C]([C]=O)[C][C]C([O])=[C]1 DiffSBDD 6POI
23196 [C]=[C][C][C@@]1([C][C][C]O[O])[C@]2(O[C]2[C@@]23[N][C@]2([C][N])[C@@]32[C][C@]23[C][C]3[O])[C@]12[C][C]2[O] DiffSBDD 5NK6
23197 [O][C][C][C][C]([C][C][C](O[O])[C]([C][O])[C][C][O])[C]1[C][C]2[C]1C2=NO[O] DiffSBDD 5NK6
23198 [C][N][C]([C][C]([C])[N][C@]1([C][C][C][C][C][C]O[C])[C][C]1[C]([C])O[C]F)C([C])=[C] DiffSBDD 5NK6
23199 [C][C][C]1[C]([C]([C])[C][C]N(F)[C][O])[C]1[C]1N([C])[N]C12[C]1[C]([C])[C]12 DiffSBDD 5NK6
23200 [C][C][C@@]12[C][C@]1([C]O[C]1[C]([C]C3=NN4[C]([C][C][N])C4=N[C][C]3)[C]1[C]([N])[C][O])[N]2 DiffSBDD 5NK6
23201 [O][C]([O])C(=S)[C][N]C([O])=O DiffSBDD 5NK6
23202 [C][C]O[C][C@@]([C][C])([C][O])O[N][N][C] DiffSBDD 5NK6
23203 [C][C]C(=[C])[C]([N])[C@]1([C]=O)[C]N1[C][C@@]12[N][C]1O[C@]1(O2)[C](O[N])[C@@]1([C])[N] DiffSBDD 5NK6
23204 [C][C]([C][O])[C]([O])[C@]12[C]([N][C][C]=C=O)[C@@]13[C]([C]([C])[C]1[C][C]([O])[C][P]1)[C]23 DiffSBDD 5NK6
23205 [C][C][C][C]1[C]([C]2[C](C([N])=O)N2[C]/[C]=[C]\[N])C1=[N] DiffSBDD 5JSS

23191 to 23205 of 73725 items. Total 4915 pages.