Pharmacophore Modeling

Pharmacophores are the small entities responsible for eliciting biological and pharmacological functions inside the body. Pharmacophoric features are related to geometry, spatial arrangement, physiology, and other functions related to the chemical structure of molecules. The concept of pharmacophore involves the study of small molecules interactions (receptor–ligand) that play a crucial role in computer-aided drug design (CADD) along with quantitative structure–activity relationship (QSAR) studies in the modern drug discovery process. Pharmacophore study helps us to understand the arrangement of various functional groups of an active compound which are important for activity. This chapter describes the basics of pharmacophore modeling, its application in the drug discovery process, followed by the use of CADD in pharmacophore modeling, structure-based drug design, and ligand-based drug design.