Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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Inductive Descriptors: 10 Successful Years in QSAR

Author(s): A. Cherkasov.

Abstract:

The paper overviews the developments of A New Model of Inductive Effect - an approach introduced 10 years ago for calculation of Tafts substituent constants. The original model enabled accurate quantification of inductive parameters σ* and allowed approaching numerous important theoretical problems associated with inductive and steric interactions. A number of methods derived from the original approach have been reviewed and discussed including those for inductive electronegativity, inductive hardness-softness and inductive partial charges. The practical use of inductive reactivity indices as a novel and effective class of QSAR (quantitative structure-activity relationships) descriptors has been illustrated in the context of QSAR studies of antibacterial activity of organic chemicals and cationic peptides. The further developments and prospective applications of inductive 3D QSAR descriptors in the area of computer-aided drug design have also been discussed.

Keywords: qsar, correlation analysis, descriptors, charges, electronegativity, hardness, antimicrobials, antibiotic peptides

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Article Details

VOLUME: 1
ISSUE: 1
Year: 2005
Page: [21 - 42]
Pages: 22
DOI: 10.2174/1573409052952288