LIBSA--a method for the determination of ligand-binding preference to allosteric sites on receptor ensembles.

ABSTRACT: Incorporation of receptor flexibility into computational drug discovery through the relaxed complex scheme is well suited for screening against a single binding site. In the absence of a known pocket or if there are multiple potential binding sites, it may be necessary to do docking against the entire surface of the target (global docking). However no suitable and easy-to-use tool is currently available to rank global docking results based on the preference of a ligand for a given binding site. We have developed a protocol, termed LIBSA for LIgand Binding Specificity Analysis, that analyzes multiple docked poses against a single or ensemble of receptor conformations and returns a metric for the relative binding to a specific region of interest. By using novel filtering algorithms and the s

SUBMITTER: Hocker HJ 

PROVIDER: S-EPMC3985772 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature