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Guiding lead optimization with GPCR structure modeling and molecular dynamics

Abstract:

G-protein coupled receptor (GPCR) modeling approaches are widely used in the hit-to-lead and lead optimization stages of drug discovery. Modern protocols that involve molecular dynamics simulation can address key issues such as the free energy of binding (affinity), ligand-induced GPCR flexibility, ligand binding kinetics, conserved water positions and their role in ligand binding and the effects of mutations. The goals of these calculations are to predict the structures of the complexes betw...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted Manuscript

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Publisher copy:
10.1016/j.coph.2016.06.004

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Department:
Oxford, MSD, Biochemistry
Role:
Author
Publisher:
Elsevier Publisher's website
Journal:
Current Opinion in Pharmacology Journal website
Volume:
30
Pages:
14-21
Publication date:
2016-07-12
DOI:
EISSN:
1471-4973
ISSN:
1471-4892
Pubs id:
pubs:635560
URN:
uri:aad25184-effe-4fc8-82f6-43b5b69ede18
UUID:
uuid:aad25184-effe-4fc8-82f6-43b5b69ede18
Local pid:
pubs:635560

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