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Molecules 2017, 22(2), 340;

Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors

Department of Synthesis and Chemical Technology of Pharmaceutical Substances with Computer Modelling Lab, Medical University of Lublin, 4A Chodźki Str., PL20093 Lublin, Poland
School of Pharmacy, University of Eastern Finland, Yliopistonranta 1, P.O. Box 1627, FI-70211 Kuopio, Finland
Department of Biopharmacy, Medical University of Lublin, 4A Chodźki Str., PL20093 Lublin, Poland
Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Received: 12 December 2016 / Revised: 27 January 2017 / Accepted: 15 February 2017 / Published: 22 February 2017
(This article belongs to the Collection Molecular Docking)
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The growing number of studies on G protein-coupled receptors (GPCRs) family are a source of noticeable improvement in our understanding of the functioning of these proteins. GPCRs are responsible for a vast part of signaling in vertebrates and, as such, invariably remain in the spotlight of medicinal chemistry. A deeper insight into the underlying mechanisms of interesting phenomena observed in GPCRs, such as biased signaling or allosteric modulation, can be gained with experimental and computational studies. The latter play an important role in this process, since they allow for observations on scales inaccessible for most other methods. One of the key steps in such studies is proper computational reconstruction of actual ligand-receptor or protein-protein interactions, a process called molecular docking. A number of improvements and innovative applications of this method were documented recently. In this review, we focus particularly on innovations in docking to GPCRs. View Full-Text
Keywords: GPCRs; docking; drug design GPCRs; docking; drug design

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Bartuzi, D.; Kaczor, A.A.; Targowska-Duda, K.M.; Matosiuk, D. Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors. Molecules 2017, 22, 340.

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