Topic outline

  • Ligand-protein docking and computer-aided drug design

    Lausanne, 3-5 November 2020

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  • Programme

    3 November (9h15-17h30)


    • 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.


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

    4 November (9h-17h)


    • 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.


    • 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)


    • 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


    • Exam