Revolutionizing Drug Design with Water Dynamics and AI

This chapter explores the vital role of water dynamics in protein behavior and its implications for drug design, highlighting a novel computational approach that treats water as a dynamic entity. It discusses the integration of machine learning in molecular dynamics simulations to enhance the understanding of drug-binding pockets and improve virtual screening methodologies. Key challenges and triumphs in a specific drug program are examined, showcasing how innovative computational tools combined with human expertise drive advancements in drug discovery.