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Computer-Aided Design of GPCR Ligands
Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
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Number of Authors: 6
2015 (English)In: G Protein-Coupled Receptor Screening Assays: Methods and Protocols / [ed] Prazeres, D. M. F.; Martins, S. A. M., Totowa: Humana Press, 2015, Vol. 1272, 271-291 p.Chapter in book (Refereed)
Abstract [en]

The recent availability of several GPCR crystal structures now contributes decisively to the perspective of structure-based ligand design. In this context, computational approaches are extremely helpful, particularly if properly integrated in drug design projects with cooperation between computational and medicinal chemistry teams. Here, we present the pipelines used in one such project, devoted to the design of novel potent and selective antagonists for the different adenosine receptors. The details of the computational strategies are described, and particular attention is given to explain how these procedures can effectively guide the synthesis of novel chemical entities.

Place, publisher, year, edition, pages
Totowa: Humana Press, 2015. Vol. 1272, 271-291 p.
, Methods in Molecular Biology, ISSN 1064-3745 ; 1272
Keyword [en]
Adenosine receptors, Combinatorial chemistry, Free energy perturbation, Homology modeling, Molecular dynamics, QSAR, Structure, based drug design
National Category
Basic Medicine
URN: urn:nbn:se:su:diva-119267DOI: 10.1007/978-1-4939-2336-6_19ISI: 000357597500020ISBN: 978-1-4939-2336-6ISBN: 978-1-4939-2335-9OAI: diva2:844983
Available from: 2015-08-10 Created: 2015-08-03 Last updated: 2015-08-10Bibliographically approved

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Rodriguez, David
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Department of Biochemistry and Biophysics
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