QSAR Methods

Abstract

This chapter introduces the basis of computational chemistry and discusses how computational methods have been extended from physical to biological properties, and toxicology in particular, modeling. Since about three decades, chemical experimentation is more and more replaced by modeling and virtual experimentation, using a large core of mathematics, chemistry, physics, and algorithms. Animal and wet experiments, aimed at providing a standardized result about a biological property, can be mimicked by modeling methods, globally called in silico methods, all characterized by deducing properties starting from the chemical structures. Two main streams of such models are available: models that consider the whole molecular structure to predict a value, namely QSAR (quantitative structure-activity relationships), and models that check relevant substructures to predict a class, namely SAR. The term in silico discovery is applied to chemical design, to computational toxicology, and to drug discovery. Virtual experiments confirm hypotheses, provide data for regulation, and help in designing new chemicals.

Keywords: Chemometrics; Computer models; Model interpretation; QSAR; SAR; Toxicity prediction.