Molecular Docking: An Insight from Drug Discovery to Drug Repurposing Approach

Abstract

The impact of computer-aided drug designing in the field of medicinal chemistry has created a boon in the drug discovery process. Molecular docking is an integral part of bioinformatics that deals with protein-ligand interactions, binding conformations, and affinity predictions. It has shown to be a rapid, easy, and affordable method in business and research settings alike. The advancement in the hardware and software has led to enhanced molecular dynamic simulations and thus authenticate the computational results. This has created a great impact in minimizing the cost and time involved in the drug discovery process. It has also helped in identifying the rationale for drug repurposing approaches. This chapter will give in-depth knowledge of the importance of molecular docking in drug designing and discovery, their impact on drug repurposing, and success stories of the in silico approach in drug discovery and repurposing.