Programme

3 November (9h15-17h30)

Morning

• Welcome and introduction (ZOOM session)
• Lecture: Introduction to (computer-aided) drug design and molecular recognition
• Practice: Use of UCSF chimera to analyze protein-ligand complexes.
  

Afternoon

• Lecture: Introduction to molecular docking
  
• Practice: Ligand-protein docking with UCSF Chimera and AutoDock Vina
  

4 November (9h-17h)

Morning

• Lecture: Introduction to molecular screening
  
• Practice: Ligand-based virtual screening with SwissSimilarity
• Lecture: Short introduction on target prediction of small molecules
  
• Practice: Use of SwissTargetPrediction to perform reverse screening.
  

Afternoon

• Lecture: Introduction to ADME, pharmacokinetics, druglikeness
• Practice: Estimate physicochemical, pharmacokinetic, druglike and related properties with SwissADME
• Lecture: Short introduction to bioisosterism
• Practice: Use of SwissBioisostere to perform bioisosteric design
  

5 November (9h-12h + exam)

Morning

• Lecture: Introduction to quantum methods for drug design
• Practice Use of WebMO to perform quantum chemical calculations
• Q&A session might take place either at the end of the morning or beginning of the afternoon