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Validated ligand binding sites in CCK receptors. Next step: computer-aided design of novel CCK ligands

Irina G. Tikhonova Esther Marco Elodie Lahlou-Archer Ingrid Langer Magali Foucaud Bernard Maigret 1, 2 Daniel Fourmy
1 IBDM - Institut de Biologie du Développement de Marseille
2 ORPAILLEUR - Knowledge representation, reasonning
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : Computer-aided drug design becomes an important part of G-protein coupled receptors (GPCR) drug discovery process that is applied for improving the efficiency of derivation and optimization of novel ligands. It represents the combination of methods that use structural information of a receptor binding site of known ligands to design new ligands. In this report, we give a brief description of ligand binding sites in cholecystokinin and gastrin receptors (CCK1R and CCK2R) which were delineated using experimental and computational methods, and then, we show how the validated ligand binding sites can be used to design and improve novel ligands. The translation of the knowledge of ligand-binding sites of different GPCRs to computer-aided design of novel ligands is summarized.
Keywords : G-protein coupled receptors molecular dynamic serotonin receptor cholecystokinin CCK1R
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Journal articles
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https://hal.inria.fr/inria-00188597
Contributor : Malika Smail-Tabbone <>
Submitted on : Sunday, November 18, 2007 - 10:05:38 PM
Last modification on : Saturday, October 3, 2020 - 3:16:37 AM

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  • HAL Id : inria-00188597, version 1

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INRIA | CNRS | UNIV-AMU | LORIA | UNIV-LORRAINE | CDF | PSL

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Irina G. Tikhonova, Esther Marco, Elodie Lahlou-Archer, Ingrid Langer, Magali Foucaud, et al.. Validated ligand binding sites in CCK receptors. Next step: computer-aided design of novel CCK ligands. Current Topics in Medicinal Chemistry, Bentham Science Publishers, 2007, 7 (12), pp.1243-1247. ⟨inria-00188597⟩

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