Centre de Biologie Structurale

 
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  • 06 May
    Conseil de Direction 06 May 2025 02:00 PM to 04:00 PM

  • 12 May
    Biophysics Seminar: Manu/Pem team 12 May 2025 11:00 AM to 12:00 PM

  • 13 May
    Introductory course on fluid mechanics & microfluidics -VI-Manouk Abkarian 13 May 2025 12:30 PM to 01:45 PM

  • 06 May - 13 May
  • 13 May - 15 May
  • 16 May - 22 May
  • 23 May - 02 Jun
  • 03 Jun - 06 Jun
  • 10 Jun - 16 Jun
  • 19 Jun - 20 Jun

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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