Application of Flexible Molecular Descriptors in the QSAR Study of Heterocyclic Drugs

P.R. DUCHOWICZ; EDUARDO ALBERTO CASTRO; A.A. TOROPOV; E. BENFENATI

QSAR and Molecular Modeling Studies of Heterocyclic Drugs

Springer-Verlag

Lugar: Heidelberg; Año: 2006; p. 1 - 38

Various formulations of optimal descriptors introduced by different authors during the last ten 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. The present chapter reviews from the literature significant examples 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 scope of the review is to provide to non-specialist 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.