Drug Discovery

Summary:
The course gives an overview of drug discovery. We will cover key concepts of
i) objectives and basics of drug delivery,
ii) biophysical methods in drug discovery, and
iii) introduction to drug discovery and computational methods.

Content:

Module 1 (led by Nicola Tirelli): Objectives and basics of drug delivery
• Pharmacodynamics: Pharmacology and Pharmacodynamics, Drug receptor interaction, Drug response and mechanism of action
• ADME: Basic concepts of ADME, Phase I and phase II reactions
• Pharmacokinetics and PK models: Introduction to Pharmacokinetics, Biological barriers and drug delivery
• Q&A session to take place during the 1st week of October

Module 2 (led by Stefania Girotto): Biophysical methods in drug discovery
• Introduction to biophysics in drug discovery
• Biophysics' contribution to drug discovery: Biophysical approaches and Kinetics of binding, Biophysical approaches and Thermodynamics of binding, Nuclear Magnetic Resonance (NMR) in drug discovery, Ligand-based NMR: from fragment-based screening to binding characterization
• Structural biology in drug discovery: Structural biology in drug discovery
• Q&A session to take place during the 1st week of November

Module 3 (led by Andrea Cavalli): Introduction to drug discovery and computational methods
• Introduction to drug discovery
• Computational drug discovery: Computational methods in drug discovery, Ligand-based methods and QSAR, Structure-based methods and docking, Virtual screening
• Advanced methods in computational drug discovery: Computational binding free energy, Computational residence time
• Q&A session to take place during the 1st week of December

Module 4 (led by Alessia Ghidini) to take place during the 1st and 2nd week of December: Exercises on drug discovery and computational methods
• Introductory exercises on molecular modelling
• Exercises on ligand-based methods
• Exercises on docking
• Exercises on molecular dynamics
• Exercises on enhanced sampling methods

Lectures: 14 hours online-time independent
Q&A sessions: 3 hours online live, scheduling to be agreed with the instructors during the course
Practical work: 14 hours online live for EuroTeQ students and in person for EPFL students, scheduling to be agreed with the instructor during the course.

The indicated contact hours are an average per week

Instructor: Andrea Cavalli
Invited lecturers: Nicola Tirelli and Stefania Girotto
Teaching assistant for practical work: Alessia Ghidini

• Acquire knowledge in the objectives and basics of drug delivery
• Acquire knowledge in biophysical methods in drug discovery drug
• Acquire knowledge in computational methods for drug discovery
• Practice computational methods for drug discovery with Python scripting and common software for docking simulations and molecular dynamics

Contact coordinator via email

Written report on a paper dedicated to drug discovery and/or computational methods for drug discovery. Subject examined: Computational Chemistry, Physics-based Methods in Computational Drug Design, Drug Discovery, Drug Delivery, Biophysics.

The report will be evaluated as pass or fail. The deadline for the report is 31/01/2026

Open to PhD and Master students with priority being given to PhD students.

Learning prerequisites: Introductory knowledge of organic chemistry, biochemistry, genetics, computational sciences, and physics

• Decherchi & Cavalli, Chem Rev. 2020 Dec 9; 120(23): 12788-12833
• Molecular Modelling: Principles and Applications. A. Leach