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. fingerprint 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.
Keywords: Chemical space; Mathematical chemistry; Molecular descriptors; Molecular similarity; QSAR.