Binding site characterization - similarity, promiscuity, and druggability.

ABSTRACT: The elucidation of non-obvious binding site similarities has provided useful indications for the establishment of polypharmacology, the identification of potential off-targets, or the repurposing of known drugs. The concept underlying all of these approaches is promiscuous binding which can be analyzed from a ligand-based or a binding site-based perspective. Herein, we applied methods for the automated analysis and comparison of protein binding sites to study promiscuous binding on a novel dataset of sites in complex with ligands sharing common shape and physicochemical properties. We show the suitability of this dataset for the benchmarking of novel binding site comparison methods. Our investigations also reveal promising directions for further in-depth analyses of promiscuity and druggab

SUBMITTER: Ehrt C 

PROVIDER: S-EPMC6644390 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature