Article ID Journal Published Year Pages File Type
443746 Journal of Molecular Graphics and Modelling 2007 15 Pages PDF
Abstract

A pharmacophoric model was developed for human protein tyrosine phosphatase 1B (h-PTP 1B) inhibitors utilizing the HipHop-REFINE module of CATALYST software. Subsequently, genetic algorithm and multiple linear regression analysis were employed to select an optimal combination of physicochemical descriptors and pharmacophore hypothesis that yield consistent QSAR equation of good predictive potential (r=0.87, F-statistic=69.13, rBS2=0.76, rLOO2=0.68). The validity of the QSAR equation and the associated pharmacophoric hypothesis was experimentally established by the identification of five new h-PTP 1B inhibitors retrieved from the National Cancer Institute (NCI) database.

Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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