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Modeling of the Interaction of Flavanoids with GABA (A) Receptor Using PRECLAV (Property-Evaluation by Class Variables)
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Pharmacology & Pharmacy·Volume 02 (2011)·Pages 271–281·Published 19 October 2011·DOI10.4236/pp.2011.24035
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Abstract
Quantitative Structure-Activity Relationship (2D-QSAR) models for binding affinity constants (log K<i>i</i>) of 78 flavanoid ligands towards the benzodiazepine site of GABA (A) receptor complex were estimated using the PRECLAV (Property-Evaluation by Class Variables) program. The best MLR equation with nine PRECLAV descriptors has R<sup>2</sup> = 0.843 and R<sup>2</sup><sub>C</sub> = 0.782. Attempt is also made for obtaining 2D-QSAR model using NCSS software. The comparison of the results indicated that the PRECLAV method is very efficient in detecting structure-activity correlation with good predictive power.
KeywordsPRECLAVNCSSRegression AnalysisCross-ValidationGABAFlavanoids
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