This BIP programme aims to provide students with the fundamental knowledge and practical tools to: (1) learn how to construct and visualize molecular structures; (2) perform molecular docking simulations to predict ligand–receptor interactions; (3) use molecular dynamics simulations to refine docking results and investigate molecular behavior over time; (4) apply artificial intelligence (AI)-driven methodologies for drug candidate selection; and (5) foster collaboration among students from different institutions and countries, promoting the exchange of knowledge, skills, and expertise.