数量结构-活动关系
药效团
生物信息学
计算生物学
蛋白质酪氨酸磷酸酶
化学
立体化学
生物化学
生物
酪氨酸
基因
作者
Mutasem O. Taha,Yasser Bustanji,Amal G. Al‐Bakri,Al-Motassem Yousef,Waleed A. Zalloum,Ihab M. Almasri,Naji Atallah
标识
DOI:10.1016/j.jmgm.2006.08.008
摘要
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.
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