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