期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 6, 期 1-2, 页码 63-86出版社
MDPI
DOI: 10.3390/i6010063
关键词
QSAR; antibiotics; descriptors; substituent effect; electronegativity
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.
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