Centre de Biologie Structurale

 
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  • 02 Jun
    Biophysics Seminar: Marcelo Nollmann 02 Jun 2025 11:00 AM to 12:00 PM

  • 03 Jun
    Introductory course on fluid mechanics & microfluidics -VIII-Manouk Abkarian 03 Jun 2025 12:30 PM to 01:45 PM

  • 03 Jun
    Conseil de Direction 03 Jun 2025 02:00 PM to 04:00 PM

  • 02 Jun - 03 Jun
  • 04 Jun - 06 Jun
  • 10 Jun - 16 Jun
  • 19 Jun - 26 Jun
  • 27 Jun - 01 Jul
  • 01 Jul - 04 Jul
  • 04 Jul - 05 Aug

Latest publications

Chemical libraries

Service

Chemical libraries

Goals

Drug design. Chemical libraries managing. Molecules visualization.

The management of chemical libraries is a prerequisite for virtual screening process. Software like Open Babel or Marvin ChemAxon are used for this. The automation of large scale tasks is achieved through Knime pipeline or Python scripts. New molecules from combinatorial reactions are also automatically generated for further virtual screening.

Knime-Workflow

 

Virtual screening

Service

Virtual screening

Goals

Drug design. Molecule filtering

The virtual screening of molecule libraries is done with @TOME-3 or screening software like PLANTS. Docking can be used as a guide in the choice of molecules to be tested by experimental methods like crystallography, Thermal shift assay, Enzymatic assay ...

 


 
Equipment

Cluster

           

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