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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

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Publisher copy:
10.1016/j.coph.2016.06.004

Authors


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Institution:
University of Oxford
Division:
MSD
Department:
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
Pmid:
27419904
Source identifiers:
635560
Language:
English
Keywords:
Pubs id:
pubs:635560
UUID:
uuid:aad25184-effe-4fc8-82f6-43b5b69ede18
Local pid:
pubs:635560
Deposit date:
2016-09-20

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