Thursday, January 17, 2013
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Computational algorithm for
protein-coupled receptor (GPCR)
ligands against a predefined set of targets
A computational algorithm
could be used to design GPCR ligands that modulate a predefined set of
targets. Starting from Aricept donepezil, which has moderate dopamine
D4 receptor activity and low dopamine
D2 receptor activity, an automated algorithm predicted
compounds that would have increased D2 receptor activity and blood brain
barrier (BBB) permeability. The eight highest-ranked molecules all retained
D4 receptor activity and had greater D2 receptor affinity than Aricept, and
one compound tested in mice also penetrated the BBB. Next steps include
determining whether the method can be used for lead optimization and applied
to other target families.
Inc. and Eisai Co. Ltd. market the acetylcholinesterase
inhibitor Aricept for Alzheimer's disease (AD).
Published online Jan. 17, 2013
Patented; licensed to Ex
Besnard, J. et al.
Nature; published online Dec. 12, 2012;
Contact: Andrew L. Hopkins, University of Dundee,
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