Computational chemogenomics

Chemogenomics is a new interdisciplinary research field aiming at the genome-wide systematic identification, expansion, analysis, and prediction of ligand-protein interactions using both in vitro and in silico approaches. Computational chemogenomics integrates the aspects of chemoinformatics and bioinformatics and aims to provide adequate molecular information systems for chemogenomics data and techniques for both ligand-based and structure-based data analysis and predictive modeling. The knowledge-based exploration of the ligand-target SAR matrix-the chemogenomics knowledge space-will help to discover and validate an increased number of small-molecule compounds and postulated disease targets earlier and faster. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 57-67 DOI: 10.1002/wcms.11