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.