Section outline

  • Monday 2 November (9h-17h)

    Morning

    • Short introduction on protein structure
    • Practical utilization of Swiss-PdbViewer
    • In particular, you will learn how to 
      - look at a structure, both globally (as a fold) or in detail (e.g. an active site)
      - compare several structures to identify differences
      - identify residues participating in protein-protein interactions
      - understand the limits of energy minimization
      - make a crude model to visualize the result of genetic mutations onto a protein structure.

    Afternoon

    • Short introduction to computer-aided drug design
    • Short introduction to molecular recognition and docking
    • Practical utilization of UCSF Chimera to analyse ligand-protein complexes and perform small molecule docking
    • Pratical introduction to docking and lead optimisation with atelier-drug-design.ch

    Tuesday 3 November (9h-17h)

    Morning

    • Short introduction to virtual screening and reverse screening
    • Practical utilisation of SwissSimilarity to perform high-throuput ligand-based screening
    • Practical utilisation of SwissTargetPrediction to predict possible targets of bioactive small molecules

    Afternoon

    • Short introduction to ADME properties estimation and lead optimisation
    • Practical utilisation of SwissBioisostere to perform lead optimisation
    • Practical utilisation of SwissADME to estimate logP, pharmacokinetic and pharmacodynamic properties, synthetic accessibility, drug-likeness, etc...