Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles

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• 作者：Polina V. Oliferenko ; Alexander A. Oliferenko ; Adel S. Girgis ; Dalia O. Saleh ; Aladdin M. Srour ; Riham F. George ; Girinath G. Pillai ; Chandramukhi S. Panda ; C. Dennis Hall ; Alan R. Katritzky
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2014
• 出版时间：April 28, 2014
• 年：2014
• 卷：54
• 期：4
• 页码：1103-1116
• 全文大小：987K
• 年卷期：v.54,no.4(April 28, 2014)
• ISSN：1549-960X

文摘

A diverse training set composed of 76 in-house synthesized and 61 collected from the literature was subjected to molecular field topology analysis. This resulted in a high-quality quantitative structure鈥揳ctivity relationships model (R² = 0.932, Q² = 0.809) which was used for the topological functional core identification and prediction of vasodilatory activity of 19 novel pyridinecarbonitriles, which turned out to be active in experimental bioassay.