Topic outline

  • Ligand-protein docking and computer-aided drug design

    Basel, 27-28 November 2018

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    • Programme

      Tuesday 27 November (9h30-17h)


      • 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

      Wednesday 28 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