Rational drug designing encompasses several theoretical methods and in
silico approaches involving molecular modeling, docking etc. to study the behavior and
the properties of molecular systems. Specifically, the techniques employed in the fields
of computational chemistry, computational biology, nanotechnology, and material
science vary in complexity, and theoretical observations depend on the system type and
the system size being investigated. Molecular modeling involves both quantum and
molecular mechanics (QM & MM). The fundamental concepts of molecular modelling
with suitable examples are elaborated. The present chapter also highlights the
sequential flow of in silico approaches used for the purpose of drug designing, giving a
brief snapshot of the software used for this purpose. The advanced techniques and
applications of computational methods used for new drug development are explained.
Thus, this chapter provides an insight into the various dimensions of computer-aided
drug design; its driving force, recent development, and future prospects.
Keywords: Molecular dynamics, Open source drug discovery, QSAR, Structure
based drug designing, Virtual screening, Virtual screening.
