Cheminformatics & Database

Modern drug discovery requires as a matter of necessity optimal linking of chemical and biological research. Important basis of such a crosslink consists in providing and combining all relevant information coming from different research fields and projects. Relational databases are appropriate tools to solve these tasks efficiently by integrating chemical structure, physicochemical properties, biological data, target information as well as assay descriptions.

One of the main objectives of this TWG is to provide such a database for all partners of the consortium. This cross-linked information system will offer extensive online user-defined search options for all partners and keeps them up-to-date on new data, assay technologies, and research efforts. A key function of this information system will be the consideration of IP-issues. That means only data which have been authorized before by the researcher will be released to all partners in the consortium.

As a second task of the TWG, we offer sophisticated cheminformatic tools including molecular modelling, virtual screening, and design of focussed libraries to support projects of the consortium. Additionally, we will develop a relational database of commercially available chemicals which, for example, allows a fast overview of all compounds similar to prior identified hits.    

 

Coordinator

  • Dr. Ronald Kühne

    Group Leader Drug Design

    Leibniz-Institut für Molekulare Pharmakologie im Forschungsverbund Berlin e.V.

    Campus Berlin-Buch
    Robert-Roessle-Str. 10
    13125 Berlin

    Phone: 030 94793 229
    Fax: 030 94792 230
    E-Mail: Contact

Scientists

Claudia Galuschke, DKFZ/EMBL

Ana Kitanovic und
Eugenio Fava, DZNE

Simone Beer, FZJ

Igor Tetko, HMGU/TUM

Raimo Franke und
Rolf Müller, HZI/HIPS

Bernd Rupp, FMP