Basics, types and applications of molecular docking: A review

Abstract

From hit discovery through lead optimization and beyond, computational methods have become an essential part of many drugs development processes. There are typically several steps in the docking process, and each one provides a new level of complexity. Docking methods are used to place small molecules in the active region of the enzyme. In addition to these methods, scoring functions are used to estimate a compound's biological activity by looking at how it interacts with prospective targets. Molecular docking is considered to be the most widely utilized computational phenomenon in the field of computer-aided drug design (CADD). It is being utilized at the academic level as well as in pharmaceutical companies for the lead discovery process. Molecular docking is mainly associated with two terms: ligand and protein. Protein is the target site where ligand may bind to give specific activity. Molecular docking provides information on the ability of the ligand to bind with protein which is known as binding affinity. Applications of molecular docking in drug development have evolved significantly since it was first created to aid in the study of molecular recognition processes between small and large compounds. This review emphasizes the basic features of molecular docking along with the types, approaches and applications.