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Fig. 1
Example of information obtained using Metabolite, a data based search
system from MDL. (From Ref. 22.) |
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database and have no learning possibility, which can be found in systems with baysian feedback or neural networks. Another approach recently adopted by Molecular Design Laboratories, MDL [22], called Metabolite, is to search for metabolic routes found in the literature, capitalizing on their structure recognition system, used extensively in the chemical design of drugs. This relational database enables the scientist to search for metabolites by name, structure or functional group of interest, and provides information on all related papers, analytical methods, metabolic routes and structures, species differences and routes of elimination (Figure 1). With annual updates, this should be a tool with enormous benefit for the metabolic chemist, not only in the early stages of drug design, but later to search for potential minor metabolic pathways. |
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