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2021.
Design and Discovery of Kinase Inhibitors Using Docking Studies
Abstract Computer-aided drug design methods such as molecular dynamic simulations, molecular docking, and virtual screening are extensively and successfully used as a first step to identify crucial interactions of ligands with a drug target, explain activity of the ligands, and propose structural modifications for efficient drug–target interaction. Protein kinases are one of the most extensively studied targets in drug design and discovery. In this chapter are explained, compared, and analyzed structure-based methods used in drug design of kinase inhibitors.