Ontology highlight
ABSTRACT:
SUBMITTER: Axen SD
PROVIDER: S-EPMC6075869 | biostudies-literature | 2017 Sep
REPOSITORIES: biostudies-literature
Axen Seth D SD Huang Xi-Ping XP Cáceres Elena L EL Gendelev Leo L Roth Bryan L BL Keiser Michael J MJ
Journal of medicinal chemistry 20170808 17
Statistical and machine learning approaches predict drug-to-target relationships from 2D small-molecule topology patterns. One might expect 3D information to improve these calculations. Here we apply the logic of the extended connectivity fingerprint (ECFP) to develop a rapid, alignment-invariant 3D representation of molecular conformers, the extended three-dimensional fingerprint (E3FP). By integrating E3FP with the similarity ensemble approach (SEA), we achieve higher precision-recall performa ...[more]