Chapter 14 Discovery and Computational Toxicology

Abstract

Molecular descriptors capture diverse parts of the structural information of molecules and they are the support of many contemporary computer-assisted toxicological and chemical applications. After briefly introducing some fundamental concepts of structure–activity applications (e.g., molecular descriptor dimensionality, classical vs. fngerprint description, and activity landscapes), this chapter guides the readers through a step-by-step explanation of molecular descriptors rationale and application. To this end, the chapter illustrates a case study of a recently published application of molecular descriptors for modeling the activity on cytochrome P450.