Molecular Docking: A Structure-Based Approach for Drug Repurposing

Abstract Molecular docking is one of the major bioinformatics tools used in the drug-discovery process. This is one of the virtual screening methods that mainly focus on structures of targets and ligands. It predicts the binding geometries as well as binding energy of the ligand-target complex. The poses generated by shape complimentarity of the ligand and target using the algorithm of docking software are ranked and grouped together using a scoring function. The scoring function is a mathematical method to predict the binding affinity and strength of noncovalent and other interactions between the target and ligand. These studies have their applications in the field of drug development and drug repurposing as this information reduces both the drug development costs and time. This chapter is based on the application of molecular docking tools using the structures of both the drug target and ligand for their applicability in drug repurposing.