Topic outline

  • General

    Ligand-protein docking and computer-aided drug design

    Lausanne, 13-14 March 2017

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    • Programme

      Monday 13 March (9h-17h)


      • 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.


      • Introduction to drug design and computer-aided drug design
      • Short introduction to molecular recognition and docking
      • Practice session with UCSF Chimera to analyze ligand-protein complexes and perform small molecule docking
      • Pratical introduction to structure-based lead optimization with

      Tuesday 14 March (9h-17h)


      • Short introduction to virtual screening and reverse screening
      • Practice session with SwissSimilarity to perform high-throughput ligand-based screening
      • Practice session with SwissTargetPrediction to predict possible targets of bioactive small molecules


      • Short introduction to ADME properties and lead optimization
      • Practice session with SwissBioisostere to perform lead optimisation
      • Practice session with SwissADME to estimate physicochemical, pharmacokinetic, druglike and related properties
      • Material