Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles
نویسندگان
چکیده
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-activity 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.
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ورودعنوان ژورنال:
- Journal of chemical information and modeling
دوره 54 4 شماره
صفحات -
تاریخ انتشار 2014