Rezumat articol ediţie STUDIA UNIVERSITATIS BABEŞ-BOLYAI

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Thiadiazolines and Thiosemicarbazones represent classes of well-known molecular structures with important biological activities. The set of twenty structures, synthesized in our lab, was characterized about lipophilicity by reverse phase thin layer chromatography (RPTLC) and tested for their antimicrobial activities. These molecular properties were modeled by using topological and quantum descriptors, in the frame of a hypermolecule, with the meaning of a “mean molecule” in the set. A general procedure for developing and validating the models using the above concept is given. Within this frame, a method of data reduction (i.e., selection of relevant descriptors) was exemplified.

Keywords: thiosemicarbazone, thiadiazoline, hypermolecule, molecular descriptor, QSPR, QSAR