1. C(X)CR in silico: Computer-aided prediction of chemokine receptor–ligand interactions
- Author
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P. de Kruijf, Rob Leurs, Luc Roumen, I.J.P. de Esch, C de Graaf, Danny J. Scholten, Medicinal chemistry, and AIMMS
- Subjects
Chemokine receptor ligand ,Virtual screening ,Design studies ,Chemokine receptor ,Chemistry ,In silico ,Drug Discovery ,Molecular Medicine ,Computational biology ,Bioinformatics ,Ligand (biochemistry) ,Receptor ,CXCR4 - Abstract
This review will focus on the construction, refinement, and validation of chemokine receptor models for the purpose of structure-based virtual screening and ligand design. The review will present a comparative analysis of ligand binding pockets in chemokine receptors, including a review of the recently released CXCR4 X-ray structures, and their implication on chemokine receptor (homology) modeling. The recommended protein-ligand modeling procedure as well as the use of experimental anchors to steer the modeling procedure is discussed and an overview of several successful structure-based ligand discovery and design studies is provided. This review shows that receptor models, despite structural inaccuracies, can be efficiently used to find novel ligands for chemokine receptors. Crown Copyright©2012 Published by Elsevier Ltd. All rights reserved.
- Published
- 2012