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
64516 Cc1cccc2cc(C=O)c3c4c5c(c3c2c1)C(O)(c1ccccc1)NC=5CC=NC=4 TargetDiff 5OQ8
64517 c1cnnnc1 TargetDiff 4YJI
64518 O=C1CCC(NC2(O)c3ccc(C(=O)O)cc3N(O)c3cc4c(cc32)C2=CCC=CC2OC4)CN1 TargetDiff 4YJI
64519 C1=CCNC2=CC=1CCCN2 TargetDiff 4YJI
64520 NC(=O)NCC1NNC2=C1Cc1ccccc1C2 TargetDiff 4YJI
64521 CC1=CC2=NC=NC(=C3NCCc4nc(NC5=CCC=CC5)ncc43)C2C=C1 TargetDiff 4YJI
64522 C1CNN(C2=NCCOC2)C1 TargetDiff 4YJI
64523 OC1=C(O)CC=CC1 TargetDiff 4YJI
64524 N=C1C2=CCC=CC2CC1C(N)=O TargetDiff 4YJI
64525 O=C(CCO)c1ccncc1 TargetDiff 4YJI
64526 C1=NCNCC1c1ccccc1 TargetDiff 4YJI
64527 Oc1ccccc1 TargetDiff 4YJI
64528 NC(=O)Nc1ccc(O)cc1 TargetDiff 4YJI
64529 O=C(O)C(=O)N1CCCC1 TargetDiff 4YJI
64530 NC(O)(O)NC1=CC2C=C3OCCC3C(CO)=C2C=C1 TargetDiff 4YJI

64516 to 64530 of 73725 items. Total 4915 pages.