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