Journal
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Volume 25, Issue 6, Pages 870-884Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2006.08.008
Keywords
h-PTP 1B; pharmacophore modeling; QSAR; in silico screening; experimental validation
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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, r(BS)(2), = 0.76, or(LOO)(2)= 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. (c) 2006 Elsevier Inc. All rights reserved.
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