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The Pharmacophore Hypothesis of Novel Inhibitors for Aurora A Kinase

✍ Scribed by Xiao-Jian WANG; Ya-Dong CHEN; Qian YANG; Qi-Dong YOU

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 264 KB
Volume: 25
Category: Article
ISSN: 0256-7660
DOI: 10.1002/cjoc.200790352

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✦ Synopsis

Abstract

A three‐dimensional pharmacophore model was developed from a series of inhibitors of Aurora A kinase to discover new potent anti‐cancer agents using the HypoGen module in the Catalyst software. The pharmacophore model was developed based on the structure of 20 currently available inhibitors, which were carefully selected from the literature. The best hypothesis (Hypo l) was defined by four features: one hydrogen‐bond donor and three hydrophobic points, with the best correlation coefficient of 0.909, the lowest rms deviation of 1.563, and the highest cost difference of 99.075. The Hypo 1 was then validated by a test set consisting of 24 compounds and by a cross‐validation of 95% confidence level through randomizing the data using the CatScramble program, which suggested that a predictive pharmacophore model had been successfully obtained.

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