Challenges and Advances in Computational Chemistry Physics42 Approaches Drug Design

This contributed volume focuses on computational methods and strategies employed in drug design, specifically targeting protein-protein interactions (PPIs). This contributed volume focuses on computational methods and strategies employed in drug design, specifically targeting protein-protein interactions (PPIs). It provides a comprehensive overview of the basic principles of PPIs, computational techniques for predicting binding sites and complexes, and recent advancements in the field. The book features chapters authored by experts, with a strong emphasis on practical applications in drug discovery. Additionally, it highlights the challenges associated with designing PPI inhibitors and the emerging tools and methodologies, including artificial intelligence and machine learning, to address them. Overall, the book serves as a valuable resource for scientists and researchers interested in leveraging computational and structural biology approaches for designing drugs targeting PPIs.