Computational Approaches in Drug Design

The field of drug design has witnessed a paradigm shift with the advent of computational approaches. This chapter provides a comprehensive overview of the computational techniques employed in drug design, focusing on their applications, methodologies, and challenges. Beginning with an introduction to the principles of drug design, this chapter explores molecular modeling, molecular dynamics simulations, ligand-based and structure-based drug design methods, and machine learning and artificial intelligence algorithms utilized in the process. Case studies highlighting successful applications of computational approaches in drug discovery are presented, along with a discussion on emerging trends and future directions in the field. Overall, this chapter aims to serve as a valuable resource for researchers and practitioners interested in leveraging computational techniques for drug design.