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
31336 N=C(N)c1ccc(F)cc1 Pocket2Mol 4A9J
31337 c1ccc(-c2ccccc2)cc1 Pocket2Mol 4A9J
31338 c1ccc2[nH]ncc2c1 Pocket2Mol 4A9J
31339 Fc1ccc(C2=NNNC2)cc1 Pocket2Mol 4A9J
31340 Cc1cccc(N)c1 Pocket2Mol 4A9J
31341 CN(C)C(=O)c1ccccc1 Pocket2Mol 4A9J
31342 CC(C)C(O)c1ccccc1 Pocket2Mol 4A9J
31343 Cn1cnc2ccccc21 Pocket2Mol 4A9J
31344 Cc1cccc2ccccc12 Pocket2Mol 4A9J
31345 C1=C(c2ccccc2)CN=N1 Pocket2Mol 4A9J
31346 Oc1ccc2ccncc2c1 Pocket2Mol 4A9J
31347 NC(=O)c1cccc2c1=NCN=2 Pocket2Mol 4A9J
31348 CC1=C2C=CC=CC2C(=O)C1 Pocket2Mol 4A9J
31349 Nc1ccc(C(=O)O)cc1 Pocket2Mol 4A9J
31350 CC1=C=C2CCCCC2=N1 Pocket2Mol 4A9J

31336 to 31350 of 73725 items. Total 4915 pages.