Introduction to Drug Discovery

This course offers a comprehensive introduction to the principles and methods that underpin modern drug discovery, from early-stage target interaction to computational design and optimization. It is structured into four interconnected modules that combine theoretical foundations with practical applications. The course begins with an overview of the objectives and basics of drug delivery, including fundamental concepts of pharmacology and pharmacodynamics, drug–receptor interactions, mechanisms of action, and dose–response relationships. Core aspects of ADME (absorption, distribution, metabolism, and excretion) are introduced, together with basic pharmacokinetics models and the role of biological barriers in drug delivery. The second module introduces the overall drug discovery pipeline and presents the main computational methods used in medicinal chemistry and chemical biology. Topics include ligand-based and structure-based drug design, QSAR models, molecular docking, virtual screening, and advanced computational approaches such as binding free energy calculations via alchemical transformations and path-based methods. The third module focuses on biophysical methods in drug discovery. Learners are introduced to the role of biophysics in understanding drug–target interactions, including kinetic and thermodynamic aspects of binding. Key experimental techniques are discussed, with particular emphasis on nuclear magnetic resonance (NMR) methods, ligand-based NMR approaches, and the contribution of structural biology to drug discovery. The final module consists of guided practical exercises on molecular modelling and computational drug discovery. Participants will gain hands-on experience with ligand-based methods, docking, molecular dynamics simulations, and enhanced sampling techniques, using Python scripting and commonly adopted software tools. The course is delivered online and includes recorded lectures, Q&A sessions, and supervised practical work. 3b:T13

• Provide a solid understanding of the drug discovery process from drug delivery to target interaction
• Introduce key biophysical and structural methods used in drug discovery
• Present core computational approaches for ligand- and structure-based drug design
• Develop practical skills in molecular modelling, docking, and molecular dynamics
• Enable critical analysis of scientific literature in drug discovery and computational chemistry

• Introductory knowledge of organic chemistry, biochemistry, genetics, physics, and basic computational sciences. Prior exposure to programming is beneficial but not mandatory.