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Open AccessReview

Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors

1
Laboratori de Medicina Computacional Unitat de Bioestadistica, Facultat de Medicina, Universitat Autónoma de Barcelona, 08193 Bellaterra, Spain
2
Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, B-2340 Beerse, Belgium
*
Author to whom correspondence should be addressed.
Academic Editor: Robert J. Doerksen
Molecules 2019, 24(6), 1098; https://doi.org/10.3390/molecules24061098
Received: 5 February 2019 / Revised: 15 March 2019 / Accepted: 18 March 2019 / Published: 20 March 2019
(This article belongs to the Special Issue Allosteric Modulator)
Metabotropic glutamate (mGlu) receptors are a family of eight GPCRs that are attractive drug discovery targets to modulate glutamate action and response. Here we review the application of computational methods to the study of this family of receptors. X-ray structures of the extracellular and 7-transmembrane domains have played an important role to enable structure-based modeling approaches, whilst we also discuss the successful application of ligand-based methods. We summarize the literature and highlight the areas where modeling and experiment have delivered important understanding for mGlu receptor drug discovery. Finally, we offer suggestions of future areas of opportunity for computational work. View Full-Text
Keywords: mGlu; mGluR; homology model; virtual screening; molecular dynamics; allosteric modulator; GPCR; ligand-based design; structure-based design mGlu; mGluR; homology model; virtual screening; molecular dynamics; allosteric modulator; GPCR; ligand-based design; structure-based design
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MDPI and ACS Style

Llinas del Torrent, C.; Pérez-Benito, L.; Tresadern, G. Computational Drug Design Applied to the Study of Metabotropic Glutamate Receptors. Molecules 2019, 24, 1098.

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