Abstract
Positive allosteric modulation of the metabotropic glutamate receptor subtype 5 was studied by conducting a comparative molecular field analysis on 118 benzoxazepine derivatives. The model with the best predictive ability retained significant cross-validated correlation coefficients of q(2) = 0.58 (r(2) = 0.81) yielding a standard error of 0.20 in pEC(50) for this class of compounds. The subsequent contour maps highlight the structural features pertinent to the bioactivity values of benzoxazepines.
Copyright © 2010 Elsevier Ltd. All rights reserved.
Publication types
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Research Support, N.I.H., Extramural
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Research Support, U.S. Gov't, Non-P.H.S.
MeSH terms
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Allosteric Regulation
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Benzoxazines / chemical synthesis
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Benzoxazines / chemistry*
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Benzoxazines / pharmacology
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Drug Design
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Models, Chemical
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Models, Molecular
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Quantitative Structure-Activity Relationship
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Receptor, Metabotropic Glutamate 5
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Receptors, Metabotropic Glutamate / chemistry*
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Receptors, Metabotropic Glutamate / metabolism
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Static Electricity
Substances
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Benzoxazines
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Receptor, Metabotropic Glutamate 5
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Receptors, Metabotropic Glutamate