Computational Strategies for Discovering Inhibitors Targeting Therapeutic Enzymes

Computational strategies have exponentially accelerated the process of drug discovery. Varied algorithms have been established ranging from identification of potential drug target to hit molecule. The utilization of these computational algorithms has effectively reduced the cost and time while enhancing the accuracy of prediction. This chapter provides a comprehensive procedure focusing on a combination of structure-based and ligand-based approaches for discovering inhibitors for development of therapies. Identification of drug target using comparative genomics and network-based approach, AI-based molecular modeling, ligand-based pharmacophore modeling along with structure-based molecular docking to perform virtual screening of large compound libraries, molecular dynamics simulation, and end-state free energy calculations are the key methods discussed. This piece of work will act as an effective guide for utilizing different computational platforms for successful drug discovery.