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Inductive QSAR Descriptors. Distinguishing Compounds with Antibacterial Activity by Artificial Neural Networks

Abstract: On the basis of the previous models of inductive and steric effects, ‘inductive’ electronegativity and molecular capacitance, a range of new ‘inductive’ QSAR descriptors has been derived. These molecular parameters are easily accessible from electronegativities and covalent radii of the constituent atoms and interatomic distances and can reflect a variety of aspects of intra- and intermolecular interactions. Using 34 ‘inductive’ QSAR descriptors alone we have been able to achieve 93% correct separation of compounds with- and without antibacterial activity (in the set of 657). The elaborated QSAR model based on the Artificial Neural Networks approach has been extensively validated and has confidently assigned antibacterial character to a number of trial antibiotics from the literature. Keywords: QSAR, antibiotics, descriptors, substituent effect, electronegativity. Introduction. Nowadays, rational drug design efforts widely rely on building extensive QSAR models which currently represent a substantial part of modern ‘