2 research outputs found

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

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    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 (<i>R</i><sup>2</sup> = 0.932, <i>Q</i><sup>2</sup> = 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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