MEDock: a web server for efficient prediction of ligand binding sites based on a novel optimization algorithm.

ABSTRACT: The prediction of ligand binding sites is an essential part of the drug discovery process. Knowing the location of binding sites greatly facilitates the search for hits, the lead optimization process, the design of site-directed mutagenesis experiments and the hunt for structural features that influence the selectivity of binding in order to minimize the drug's adverse effects. However, docking is still the rate-limiting step for such predictions; consequently, much more efficient algorithms are required. In this article, the design of the MEDock web server is described. The goal of this sever is to provide an efficient utility for predicting ligand binding sites. The MEDock web server incorporates a global search strategy that exploits the maximum entropy property of the Gaussian probabil

SUBMITTER: Chang DT 

PROVIDER: S-EPMC1160262 | biostudies-literature | 2005 Jul

REPOSITORIES: biostudies-literature