The module covers popular molecular modelling techniques used in computational drug discovery. The emphasis is on approaches that use information on the structure of biological targets as opposed to ligand-based methods (covered by other modules in the course). Molecular modelling methods such as homology modelling, virtual screening, and molecular dynamics simulations are presented, together with a few advanced approaches (free energy calculations, AI-based structure prediction) including both theoretical and practical aspects. The module also highlights the importance of assessing the quality and reliability of modelling.