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
29071 [C]N([C])[C]1[C][C@@]12[C][C]2[C][C]=[N] DiffSBDD 4KEU
29072 [O][N][C]([O])[C@@]1([O])N([C][C][C]2[C]3[C]([C]=O)[C@]23Cl)[P]12[C][N]2 DiffSBDD 4KEU
29073 [C][C]1O[P@@]1(=O)O[C]1N2[C][C][C]([O])[C@@]12[C] DiffSBDD 4KEU
29074 [C]N1[C][C]2[C]([C][C][O])[C][C][C][C]N([C])N2[C]1[C][C][O] DiffSBDD 4KEU
29075 [C][C][C@@]1([C]=C=[C][C][C]C(=[C])[C]2[N][P]2)[C]2[N]N(C(=O)[C][C][C]=C=O)N3[C][C@]231 DiffSBDD 4KEU
29076 [C][C][C@@]12[C]([C]OP3[N][C@@]34[C]([C])[C]4N([O])N=O)N1[C]2OC#N DiffSBDD 4KEU
29077 [C][C]1C([C][C]O[C]=O)=C1[C]1[C][C]1[N][C]1[C][C]1[C]1[C][C]1 DiffSBDD 4KEU
29078 [C]=[C][C@@]1([O])[C]C1=[C] DiffSBDD 4KEU
29079 [C][C][C][C]=[C] DiffSBDD 4KEU
29080 [C][C]1[C]([C]=[C])[C@]12[C]O[C]2O[C]O[O] DiffSBDD 4KEU
29081 [C][C][C]1[C][C]1[O] DiffSBDD 4KEU
29082 [C]C(=[N])[C]([C][C][C][C]1C2([C])[C]([N][O])[C@]12[C]1[C][C]1[C]([O])[O])C([O])=O DiffSBDD 4KEU
29083 [C][C][C][C]1[C][C@@]12[C]([C][C]=O)C2=[C] DiffSBDD 4KEU
29084 [C]=[C][C]1[C][C]2[C]([C]N3[N]C3=C=[C][C]3[C]4[C][C]43)N2[C][C]1[C][C][C]([C][O])[N][C][O] DiffSBDD 4KEU
29085 [C]1[C]O[C]([C][N][C]2[C][C][C]O2)[C]1 DiffSBDD 4KEU

29071 to 29085 of 73725 items. Total 4915 pages.