C(X)CR in silico: Computer-aided prediction of chemokine receptor-ligand interactions

L. Roumen, D.J. Scholten, P. de Kruijf, I.J.P. de Esch, R. Leurs, C. de Graaf

Research output: Contribution to JournalArticleAcademicpeer-review

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.
Original languageEnglish
Pages (from-to)e281-e291
JournalDrug Discovery Today
Volume9
DOIs
Publication statusPublished - 2012

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Chemokine Receptors
Computer Simulation
Ligands
Structural Models
Crowns
X-Rays
Proteins

Cite this

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title = "C(X)CR in silico: Computer-aided prediction of chemokine receptor-ligand interactions",
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{\circledC}2012 Published by Elsevier Ltd. All rights reserved.",
author = "L. Roumen and D.J. Scholten and {de Kruijf}, P. and {de Esch}, I.J.P. and R. Leurs and {de Graaf}, C.",
year = "2012",
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C(X)CR in silico: Computer-aided prediction of chemokine receptor-ligand interactions. / Roumen, L.; Scholten, D.J.; de Kruijf, P.; de Esch, I.J.P.; Leurs, R.; de Graaf, C.

In: Drug Discovery Today, Vol. 9, 2012, p. e281-e291.

Research output: Contribution to JournalArticleAcademicpeer-review

TY - JOUR

T1 - C(X)CR in silico: Computer-aided prediction of chemokine receptor-ligand interactions

AU - Roumen, L.

AU - Scholten, D.J.

AU - de Kruijf, P.

AU - de Esch, I.J.P.

AU - Leurs, R.

AU - de Graaf, C.

PY - 2012

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AB - 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.

U2 - 10.1016/j.ddtec.2012.05.002

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JF - Drug Discovery Today

SN - 1359-6446

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