ScrIN-SILICO

    1 August, 2005

    EU funded project (2005-2006) to develop data mining tools for in silico drug discovery. Results: small molecule fingerprint model.

    Description

    Finding promising drug candidates against tubercolosis
    with multidisciplinary protocol based non-conventional
    search methods. We described a novel fingerprint-like descriptor (FDMap) for small molecules. The
    model is based on the 2D structure of the molecule that enables efficient computation.
    It encodes features of rigid substructures as well as flexible interconnecting bonds.

    Participants

    ELTE, MTA SZTAKI, Institute of Enzymology HAS, University of
    Messina, EMBL Hamburg Outstation, Institute of Organic
    Chemistry and Biochemistry (Prague), Combinature
    Biopharm (Berlin)

    Type: 
    Kutatási projekt
    EU-s projekt
    Status: 
    Completed

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