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Most of the previous content of this book has focused on obtaining the structures of membrane proteins. In this chapter we explore how those structures can be further used in two key ways. The first is their use in structure based drug design (SBDD) and the second is how they can be used to extend our understanding of their functional activity via the use of molecular dynamics. Both aspects now heavily rely on computations. This area is vast, and alas, too large to consider in depth in a single book chapter. Thus where appropriate we have referred the reader to recent reviews for deeper assessment of the field. We discuss progress via the use of examples from two main drug target areas; G-protein coupled receptors (GPCRs) and ion channels. We end with a discussion of some of the main challenges in the area.

Original publication

DOI

10.1007/978-3-319-35072-1_12

Type

Journal article

Journal

Adv Exp Med Biol

Publication Date

2016

Volume

922

Pages

161 - 181

Keywords

Docking, G-protein coupled receptor, Glutamate receptor, Ion channels, Molecular dynamics, Simulation, Structure based drug design, Virtual screening, Drug Design, Drug Discovery, Forecasting, Histamine H3 Antagonists, Humans, Kinetics, Membrane Proteins, Models, Molecular, Molecular Docking Simulation, Molecular Dynamics Simulation, Molecular Targeted Therapy, Obesity, Orexin Receptors, Protein Binding, Protein Conformation, Receptors, G-Protein-Coupled, Receptors, Histamine, Receptors, Somatostatin, Serotonin 5-HT2 Receptor Agonists, Structure-Activity Relationship, Water