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
27646 [C][C][C]1[C@]2([C])[C]([C])[S@]12[C] DiffSBDD 1L3L
27647 [C]C([O])=C=C([C][C][C]1[C]([O])[C]([N][O])[C][C]C12[C][C]2)[C]1[C]2[N][C@]21C#[C] DiffSBDD 1L3L
27648 [C][C][C][C]C(=[C])[N][C]([O])N([C])[C]/[C]=[C]/[O] DiffSBDD 1L3L
27649 [C][N][C]1[C]([C])[C]1[C]1[C][C@]12[C]1[C@]3([C]C([C])=[N])N([C@]3([N])/[C]=N/[C][C][C]3[C][C]3)[C@@]12[C]=[C] DiffSBDD 1L3L
27650 [C][C]1[C][C]1[C]1[C][C]2[N][C@@]23[C]([C]([C])[C][C]2[C][N]2)[C]13 DiffSBDD 1L3L
27651 [O][C][C][C@]12[C][C]N3[C]([C]4c5[c][c]c6[c]n[c]n6c54)[C@@]31[C]2 DiffSBDD 1L3L
27652 [C][C]1[C]2[C]N([C][C]3O[C]3[C]3[C][C]3[C][C]3[C][C]3)[C]([C]O[C]O[C][C]3[C][C@]34[C]C43[C]([N][C][O])N3[C])[C][C][C]N12 DiffSBDD 1L3L
27653 [C][C@@]1([C][C]N([C][O])[C]=O)[C]2[C]C(=[C])[C][C]3[C][C@]321 DiffSBDD 1L3L
27654 [C][C]1[C][C]1[C]1[C]([O])[C@@]12[C]C2=[C] DiffSBDD 1L3L
27655 [C]N([C])O[C]([C][C]OC1=N[N][C][C@@]23[N]C(=C=O)[C]2[C]13)[C]([O])C1=C([C][C]N([C]=[C])P=[C])[C]1O[C][O] DiffSBDD 1L3L
27656 [C][C][C]([C])[N][C]([C][O])O[C] DiffSBDD 1L3L
27657 [C][C][C][C]([N])[C][C]([C][N])[C]([C][C][C])[C]1[C]([C]=C=[C][C]2[C@]3([C])C([C])([C])[C@]23[C]=O)[C]1[C]([C])[C] DiffSBDD 1L3L
27658 [C][C]([C][C@]12[C][C]C3([C][C]3)[C][C]1[N]2)C(=[C])[C][C]1[C]N1[C][O] DiffSBDD 1L3L
27659 [C][C@]1([C][C][C]2[C@]3(O[S])[C]N([N])[C]4[N][C]([C][N])[C]([C][C][N])[C]4[C]4[C]([O])[C@@]423)[C]([C][N])N1[C]=S DiffSBDD 1L3L
27660 [C][C][C]1[C]2[C]3[C]([C]N4[C][C]4[C])[C]3[C][C@@]3([C]N12)[C][C@@]31[N][C]1[C][C]([C])[C][C]C1([C][N])[C][C]1 DiffSBDD 1L3L

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