Quantitative Structure-Property Relationship (QSPR) Modeling Applications in Formulation Development

Abstract

Quantitative structure-property relationships (QSPRs) are generally represented as mathematical model which are developed by correlating the physicochemical properties/biological activity of compounds to their chemical structures. It differs from quantitative structure-activity relationships (QSARs) in the terms of their dependent variable, biological activity (QSAR) vs. biophysicochemical property (QSPR). It plays an important role in the area of drug discovery. It also provides a model which states about features of molecule through various molecular descriptors such as conformational, electronic, quantum mechanical, spatial, topological, thermodynamic, and many more. For generating successful development of QSPR model, various different steps like selection of data set and extraction of structural/empirical descriptors, variable selection, model construction, and validation evaluation should be followed. Developed QSPR models are beneficial in predicting the biological activities of untested/new molecules, alternative of animal experiments, thus reducing animal use, refinement of synthetic targets, assumption of ADME and toxicity studies, etc. In this chapter, we focus on the various 2D/3D descriptors, methods, and their applications in formulation development.