Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 8.127

Computational chemogenomics

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract 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. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 57–67 DOI: 10.1002/wcms.11 This article is categorized under: Structure and Mechanism > Molecular Structures Computer and Information Science > Chemoinformatics

GeneGo pathway map neurophysiological process dopamine–D2 receptor signaling in central nervous system. Compounds are represented by hexagons, proteins by solid shapes, and enzymatic reactions by rectangles. Protein–protein, compound–protein, and compound–reaction interactions are shown as unidirectional arrows.12 (Reproduced with permission from Ref 53. Copyright 2009. GeneGo and Springer).

[ Normal View | Magnified View ]

General representation of the complete chemogenomics matrix as implemented in the pocketome engine.53 Each column, P1, P2, … represents a conformational ensemble of a protein pocket. Each row represents a chemical compound. The goal of the pocketome structural chemogenomics engine is to report, if experimental data are available, or predict the following: (1) the binding geometry of each compound to the pockets it can bind and (2) an estimate of the binding free energy, eij. Although the screening application searching for potential binders among virtual or available chemicals is widely used, comparing eij for the same compound with different pockets (or proteins), also known as specificity profiling, requires new approaches. (Reproduced with permission from Ref 53. Copyright 2009 Genego and Springer).

[ Normal View | Magnified View ]

Browse by Topic

Computer and Information Science > Chemoinformatics
Structure and Mechanism > Molecular Structures

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts