Short Courses in Chemoinformatics


    Duration

    5 days


    For whom ?

    Chemists (Bachelor’s degree or better), technicians having experience in database management, modelisation software, willing to broaden their skills. Chemoinformatics is a new scientific area appeared a few years ago. It relates to (i) storage, management and search of chemical data (databases), (ii) the development of predictive models connecting the chemical structure of molecules with their physicochemical and biological properties, and, (iii) design in silico of new compounds having desired properties. The chemoinformatics approaches are very much used in phamaceutical companies to carry out a virtual screening, to optimize a lead, for predictions of ADME/Tox properties.
    Requirements


    Pre-requisite

    Basic knowledge on Windows


    Language

    Lectures will be delivered in English or in French depending on the audience.


    Location

    Université de Strasbourg

    Faculté de Chimie

    1, rue Blaise Pascal

    67070 STRASBOURG

    The courses will take place in the computer class, equipped 21 PC double-boot Windows/LINUX, 4 work stations SGI, a printer and a video projector.


    Program

    • Computer representation of chemical structures and electronic exchange formats
    • Database management systems in chemistry.
    • Descriptors, pharmacophores, chemical space
    • Similarity, diversity, clustering : design and analyzes of chemical libraries.
    • SAR classification models (Decision trees, SVM, Networks of Neurons) and QSAR regression models (MLR, PLS).
    • Validation and applicability domains of QSAR models.
    • Docking. Virtual screening, hit selection. Lead optimization.

    Softwares used in the lectures

    ChemAxon, ISIDA, WEKA, MOE, LigandScout, LeadIT.


    Registration fees

    1.605 €

    These fees include : teaching and lunch


    Informations and registration

    DEPULP

    Caroline BERST

    Tel. : 03 90 24 49 21

    excluding friday afternoon

    Fax : 03 90 24 49 29

    c.berst AT depulp.com
    Director

    Alexandre Varnek, Professor at Strasbourg University.

    e-mail : varnek AT chimie.u-strasbg.fr