Pharmacophore Modelling and Screening: Concepts, Recent Developments and Applications in Rational Drug Design

Abstract

Computational design of molecules with desired properties has become indispensable in many areas of research, particularly in the pharmaceutical industry and academia. Pharmacophore is one of the essential state-of-the-art techniques widely used in various ways in the computer-aided drug design projects. The pharmacophore modelling approaches have been an important part of many drug discovery strategies due to its simple yet diverse usage. It has been extensively applied for virtual screening, lead optimization, target identification, toxicity prediction and de novo lead design and has a huge scope for application in fragment-based drug design and lead design targeting protein–protein interaction interfaces and target-based classification of chemical space. In this chapter, we have briefly discussed the basic concepts and methods of generation of pharmacophore models. The diverse applications of the pharmacophore approaches have been discussed using number of case studies. We conclude with the limitations of the approaches and its wide scope for the future application depending on the research problem and the type of initial data available.