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Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties

  • Philip C. Biggin
  • Matteo Aldeghi
  • Michael J. Bodkin
  • Alexander Heifetz
Part of the Advances in Experimental Medicine and Biology book series (AEMB, volume 922)

Abstract

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.

Keywords

Structure based drug design Molecular dynamics Simulation Ion channels Glutamate receptor G-protein coupled receptor Docking Virtual screening  

Notes

Acknowledgments

MA is supported by the EPSRC and Evotec via the Systems Approaches to Biomedical Sciences Doctoral Training Centre. Philip C. Biggin acknowledges support from the BBSRC and MRC.

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Copyright information

© Springer International Publishing Switzerland 2016

Authors and Affiliations

  • Philip C. Biggin
    • 1
  • Matteo Aldeghi
    • 1
  • Michael J. Bodkin
    • 2
  • Alexander Heifetz
    • 2
  1. 1.Department of BiochemistryUniversity of OxfordOxfordUK
  2. 2.Evotec LtdAbingdonUK

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