title: 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.
authors: Center for Structural Biology, Vanderbilt University, Nashville, TN 37232 6600, USA.
authors: Edward W
authors: EW
authors: Lowe
authors: Alysia
authors: A
authors: Ferrebee
authors: Alice L
authors: AL
authors: Rodriguez
authors: P Jeffrey
authors: PJ
authors: Conn
authors: Jens
authors: J
authors: Meiler
mesh_terms: D000494:Allosteric Regulation; D048588:Benzoxazines / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D015195:Drug Design; D008956:Models, Chemical; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D064529:Receptor, Metabotropic Glutamate 5; D018094:Receptors, Metabotropic Glutamate / Q000737:chemistry* / Q000378:metabolism; D055672:Static Electricity
chemical_list: D048588:Benzoxazines; D064529:Receptor, Metabotropic Glutamate 5; D018094:Receptors, Metabotropic Glutamate