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The Molecular Modeling Group is in charge of the SwissDrugDesign project of the SIB Swiss Institute of Bioinformatics. SwissDrugDesign is an ambitious initiative that aims at providing a large collection of web-based tools covering all aspects of computer-aided drug design. Several components of SwissDrugDesign are already online:

  • SwissDock, a web service dedicated to the docking of small molecules to protein active sites. The interface is simplified to provide access to this docking tool to a large public.
  • SwissParam,a web service providing topology and parameters for small molecules, for use with CHARMM and GROMACS.
  • SwissSidechain, a database gathering information about hundreds of commercially available non-natural sidechains for peptide design.
  • SwissBioisostere, a database collecting more than 4.5 millions molecular replacements for lead optimization, along with their frequency of use in medicinal chemistry literature, and effect on the physicochemical properties and activity of the molecule.
  • SwissTargetPrediction, a tool to predict possible targets of bioactive small molecules.
  • SwissSimilarity, a tool for the rapid ligand-based virtual screening of drugs, bioactive and commercial molecules, as well as of 205 million of virtual compounds readily synthesizable from commercially available synthetic reagents.
  • SwissADME, a tool to calculate physicochemical parameters for small molecules in relation with pharmacokinetic, pharmacodynamic, druglikeness, synthetic accessibility, etc.
  • SwissGrowing, a program for automatic structure-based ligand design, is currently under development.

The interoperability between these tools and the simplicity of use will create a comprehensive web-based environment able to assist the user through a complete computer-aided drug design pipeline.
SwissDrugDesign pipeline

In addition, the Molecular Modelling group is developing and maintaining:



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