Search and Optimization of Lead Structures
The finding of lead structures and subsequent chemical refinement of suitable candidates are two early steps in the design of novel drugs. It is our aim to develop computer-based methods for the search and optimization of lead structures to reduce costs and time for this process.
A focus in this interdisciplinary project is to implement an integrated program system that is capable of calculating structure and property based descriptors and the derivation of 3D pharmacophores. Additionally, the program will aid as a tool for the design of combinatorial libraries of biological active compounds.
Finally, the new methods are evaluated by several cooperation partners in the pharmaceutical industry.
The project is financed by the German Ministry of Education and Research (BMBF)
- Prof. Dr. Gerhard Klebe, Institut für Pharmazeutische Chemie, University of Marburg
- Prof. Dr. Andreas Zell, Wilhelm-Schickard-Institut für Informatik, University of Tübingen
- E. Merck KGaA, Darmstadt
- Solvay Pharmaceuticals GmbH, Hannover
- Byk Gulden - Lomberg Chemische Fabrik GmbH, Konstanz
Last modified: 7. Jan. 2003, A. Schunk