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
31471 C1=CCC2=CN=NC2=C1 Pocket2Mol 4A9J
31472 Cn1c(=O)ccc2ncccc21 Pocket2Mol 4A9J
31473 Cn1cccc1C(=O)O Pocket2Mol 4A9J
31474 NCCc1ccc(F)c(F)c1O Pocket2Mol 4A9J
31475 CC(N)=C1C=CC=CC1=NO Pocket2Mol 4A9J
31476 Cc1ccnc2ccccc12 Pocket2Mol 4A9J
31477 Cc1ccc(C(=O)O)cc1 Pocket2Mol 4WRB
31478 O=C(O)C=Cc1ccccc1 Pocket2Mol 4WRB
31479 O=C(O)CCc1ccc(O)cc1 Pocket2Mol 4WRB
31480 CC(C)=CCC=C(C)C Pocket2Mol 4WRB
31481 NC(=O)c1cccc(O)c1 Pocket2Mol 5OH4
31482 Cc1cc(C(=O)O)c(C)[nH]1 Pocket2Mol 5OH4
31483 c1ccc2ncccc2c1 Pocket2Mol 5OH4
31484 c1ccc2c(c1)OCCO2 Pocket2Mol 5OH4
31485 O=C(O)c1cccc(O)c1 Pocket2Mol 5OH4

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