Section outline

  • Ligand-protein docking and computer-aided drug design

    Basel, 12-14 November 2019

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

    For any assistance, please contact

  • 12 November (9h30-17h30)


    • 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

    13 November (8h30-15h)


    • 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

    14 November (9h-12h)

    • Lecture: Introduction to quantum methods for drug design
    • Practice Use of WebMO to perform quantum chemical calculations