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3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5 positive allosteric modulators.


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.

SUBMITTER: Lowe EW 

PROVIDER: S-EPMC2943337 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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3D-QSAR CoMFA study of benzoxazepine derivatives as mGluR5 positive allosteric modulators.

Lowe Edward W EW   Ferrebee Alysia A   Rodriguez Alice L AL   Conn P Jeffrey PJ   Meiler Jens J  

Bioorganic & medicinal chemistry letters 20100730 19


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 benzoxazepin  ...[more]

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