Molecular Descriptors in QSPR/QSAR Modeling

Abstract

Molecular descriptors are mathematical representation of a molecule obtained by a well-specified algorithm applied to a defined molecular representation or a well-specified experimental procedure. The molecular descriptors as the core feature-independent parameters used to predict biological activity or molecular property of compounds in the quantitative structure property/activity relationship (QSPR/QSAR) models. Over the years, more than 5000 molecular descriptors have been introduced and calculated using different software. In this chapter, the main classes of theoretical molecular descriptors including 0D, 1D, 2D, 3D, and 4D-descriptors are described. The most significant progress over the last few years in chemometrics, cheminformatics, and bioinformatics has led to new strategies for finding new molecular descriptors. The different approaches for deriving molecular descriptors here reviewed, and some of the new important molecular descriptors and their applications are presented.