Application to QSAR studies of 2-furylethylene derivatives

A quantitative structure–activity relationship (QSAR) is a mathematical model that relates a molecular structure to a physicochemical property or a biological activity. The log P of a set of 38 of 2-furylethylenes, biologically active substances exhibiting a broad spectrum of antimicrobial, antiparasitic, cytotoxic, carcinogenic and mutagenic activities, was modeled by using topological indices provided by TOPOCLUJ and DRAGON software packages. The models derived showed good stability and predictability (as given by the leave-one-out LOO cross-validation data). The results are compared with those reported in literature, obtained by different methodology.