Topic outline

  • General

    Ligand-protein docking and computer-aided drug design

    Lausanne, 13-14 March 2017

    This page is addressed to registered participants. To access course description and application form, please click here.

    For any assistance, please contact training@sib.swiss.

  • Programme

    Monday 13 March (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

    • 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 atelier-drug-design.ch

    Tuesday 14 March (9h-17h)

    Morning

    • 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

    Afternoon

    • 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