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"Chemical Biology and Chemogenomics in Drug Discovery"

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Chemical Biology and Chemogenomics in Drug Discovery

Hugo Kubinyi, BASF SE and University of Heidelberg (retired), Germany, URL www.kubinyi.de

Chemical biology [1] and chemogenomics [2-4] are recent strategies in the systematic search for new lead structures. Chemical biology studies the influence of chemical libraries on simple biological systems, e.g. stem cells, yeast and other cellular systems, parasites, or small animals, like Caenorhabditis elegans, Drosophila or the zebrafish, Danio rerio. If a new phenotype is discovered by the action of a certain substance, the next step is the identification of the respective target. Chemogenomics aims to discover selective ligands of a certain target within a family of proteins or to shift biological activity and/or selectivity from one target to a related one. This is achieved by testing libraries of chemically related compounds in classes of evolutionary related targets (GPCRs, integrins, nuclear hormone receptors, aspartyl, metallo-, serine and cysteine proteases, kinases, phosphatases, ion channels, etc.). In lead optimization, one should cover the chemical space around the current lead as completely as possible, in order not to loose any interesting candidate and to obtain a solid intellectual property position. Know-how from lead optimization at one target can be transferred to another target; in addition, several analogs of non-specific compounds may show significantly different selectivities. Another systematic method for the discovery of new leads is the SOSA (selective opimization of side activities) approach, recently proposed by Camille Wermuth [5]. Typical chemogenomics applications will be presented and the advantages of these approaches, as compared to classical screening, will be highlighted.

References

[1] Schreiber, S. L., Kapoor, T. and Wess, G., Eds., Chemical Biology. From Small Molecules to System Biology and Drug Design, Wiley-VCH, Weinheim, 2007. [2] Kubinyi, H. and Müller, G., Eds., Chemogenomics in Drug Discovery – A Medicinal Chemistry Perspective (Volume 22 of Methods and Principles in Medicinal Chemistry, Mannhold, R., Kubinyi, H. and Folkers, G., Eds.), Wiley-VCH, Weinheim, 2004. [3] Jacoby, E., Ed., Chemogenomics. Knowledge-based Approaches to Drug Discovery, Imperial College Press, London, 2006. [4] Kubinyi, H., Ernst Schering Research Foundation Workshop 58, “Chemical Genomics. Small Molecule Probes to Study Cellular Function”, Jaroch, S. and Weinmann, H., Eds., Springer, Berlin 2006, pp. 1-19 (www.kubinyi.de/ schering58-2006.pdf). [5] Wermuth, C. G., J. Med. Chem. 47, 1303-1314 (2004).

This talk is part of the Centre for Molecular Science Informatics series.

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