Applications of Flexible Molecular Descriptors in the QSPR-QSAR Study of Heterocyclic Drugs

DUCHOWICZ, P. R.; CASTRO, E. A.; TOROPOV, A. A.; BENFENATI, E.

QSAR and Molecular Modeling Studies in Heterocyclic Drugs

Año: 2006; p. 1 - 38

Various formulations of optimal descriptors introduced by different authors during the last 10 years are discussed for the special case of heterocyclic drugs. Usually, the first application of a new defined flexible variable involves alkanes or other types of homogeneous molecular sets, without considering any more rigorous details of structural diversity of the molecules. This chapter reviews significant examples from the literature that are devoted to heterocyclic compounds, and explores physicochemical properties and biological activities, such as aqueous solubility, singlet excitation energy, carcinogenic potential, mutagenicity, and anti-HIV-1 activity. The aim of the review is to provide nonspecialist readers with conceptual information to understand the methodology employed. The first approximation of hierarchy for topological, physical, chemical, and biological features of the molecular structure, which is able to be the basis of the next generation of optimal descriptors, is proposed.