CINF 6 |
| In modern drug discovery, it is no longer acceptable to test compounds synthesized within a hit or lead optimisation program against one primary target and a couple of anti-targets. Efforts towards the construction of annotated chemical libraries are connecting hundreds of thousands of compounds to hundreds of protein targets and thus highlight the need for novel integrative tools for the in silico pharmacological profiling of compounds, with potential applications from side-effect alert systems to drug repurposing. GAUDI is a tool designed to extract knowledge from the complex interaction space between small molecules (e.g., chemical genomics) and protein targets (e.g., proteomics). In its first release, it provides an integrative vista for navigating across WOMBAT [1], an annotated chemical library covering a chemical space of 190.000 molecules and a target space of over 1450 proteins. The integration between chemical and biological spaces is achieved by simultaneously combining bio- and chem-informatics tools for the classification of small molecules and target proteins, respectively. The result is a new generation of integrative datamining tools to extract knowledge from data stored in annotated chemical libraries. [1] M. Olah et al., WOMBAT and WOMBAT-PK. In: Chemical Biology; edited by S.L. Schreiber, T.M. Kapoor, G. Wess. Wiley-VCH 2007, Weinheim, pp 760-786.
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Drug Reprofiling
8:25 AM-12:10 PM, Sunday, August 19, 2007 BCEC -- 252 A, Oral
Division of Chemical Information |