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
41821 Oc1ccc(O)cc1 Pocket2Mol 5G46
41822 Oc1ccc(F)cc1 Pocket2Mol 5G46
41823 Cc1ccccc1 Pocket2Mol 5G46
41824 NC(=O)c1ccc(O)cc1 Pocket2Mol 5O1D
41825 Oc1cccc2ncc3c4ccccc4nn3c12 Pocket2Mol 5O1D
41826 Cc1ccc2nn3c4c(O)cccc4nc(C)c3c2c1 Pocket2Mol 5O1D
41827 Cc1ccc(C(N)=O)cc1 Pocket2Mol 5O1D
41828 c1cnc2ncc3cncnc3c2c1 Pocket2Mol 4Y4J
41829 CN1Cc2cn(C)nc2C1 Pocket2Mol 4Y4J
41830 Oc1ccc(-c2nc[nH]n2)cc1O Pocket2Mol 4Y4J
41831 c1cnc2c(c1)cnc1ncncc12 Pocket2Mol 4Y4J
41832 c1cnc2c(c1)cnc1ncccc12 Pocket2Mol 4Y4J
41833 O=C(O)c1ccsc1 Pocket2Mol 4Y4J
41834 c1cnc2ccc3nccnc3c2c1 Pocket2Mol 4Y4J
41835 Cc1ccc(O)cc1CO Pocket2Mol 6I67

41821 to 41835 of 73725 items. Total 4915 pages.