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
27001 [C][C][C][C]([C][C][N]C([C])=O)[C][C]1[C]N1[C][C][O] DiffSBDD 4ZBF
27002 [C][C]O[C][C]([C][C]1[C][P]1)[C]1[C]2[C]3[C][C]3[C]([C]3[C][N]3)[C]N12 DiffSBDD 4ZBF
27003 [C]C1([C]=[C])[N][C]1[C][O] DiffSBDD 4ZBF
27004 [C][C]1[C][C]N([C][C]=[C])[C][C@]1([C][C][N])[N]N([C])[C] DiffSBDD 4ZBF
27005 [N]N1C2([C][C][C@@]1([O])O[C]1[C]C1([O])[O])[C][C]1[C][N][C][C]1[C]2 DiffSBDD 4ZBF
27006 [C][C][C][C]1C(=[C])[C@]23C(=[P])[C@]24[C]2[C][C]2[C@@]43/C1=[C]/[C][O] DiffSBDD 4ZBF
27007 [C][C][C]=C=C([N])N1[C@@]2([O])[C@]1([N][C][C]=O)[S@]21[C]2[C][C][C][C@]3([N]N3[O])[C]3[C][C@@]321 DiffSBDD 4ZBF
27008 [C][C]([C][C][C]O[C]1[C][C][N][C]([C][O])[C]1)[C]1[C][C][C]([S]=[C])[C]2[C][C][C][C]12 DiffSBDD 4ZBF
27009 [C]N1[C@]2([O])N([C@]3([C]4[C]([O])[C@@]45[C][C@]54[C]([O])[C]4[C]([O])[C]=[C])[C]O3)[C@@]12[C@@]1([C])[C][C]1[N] DiffSBDD 4RA1
27010 [C][C@]12[C][C]1[C]([O])[C][C]([C][N][C]1[C][C]C(=[N])[C]1)[N][C][C]O2 DiffSBDD 4RA1
27011 [C][N][C]O[C]1N([C]2[C][C][C][C](C#N)[C]3[C](O2)[C]3[S]([C])[C])[C@@]1([C][C@]12[P][C]1[N]O[C]2[O])C(=[C])[N][C] DiffSBDD 4RA1
27012 [C][C][C][C]([C][C])[C]N([O])[C@@]1([C][C][C][N][C]([C][C])[C][C]2[C][C]2[O])[C]N1[O] DiffSBDD 4RA1
27013 [C][C]1[C]([C][C][C]=O)[C@@]12[C]N2[C][C][O] DiffSBDD 4RA1
27014 [C][C][C][C]1[C@@]2([C][C][C]3C(=[N])N3[O])[C@]3([C][C][C]4[C][C]4[C][C])C(=[C])[C@@]123 DiffSBDD 4RA1
27015 [C][C@]12[C][C][C][C][C]([O])N1[C@@]21[C]2[C][C@]34[C][C][C@]5([C][N]5)[C][C]3[C]4[C]3[C][C@@]321 DiffSBDD 4RA1

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