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A quantitative structure-activity analysis of the mutagenicity of non-fused-ring nitroaromatic compounds is reported. The analysis is performed on the basis of substructural fragment descriptors according to a recently developed methodology acronymed CASE (computer automated structure evaluation). The compounds of the data base were reclassified as mutagens… (More)
In this paper we describe the experience of introducing data mining to a large chemical manufacturing company. The multi-national nature of doing business with multiple business units, presents a unique opportunity for the deployment of data mining. While each business unit has its own objectives and challenges, which may be at odds with those of other… (More)
A quantitative structure-activity analysis of adenylate cyclase-coupled beta-adrenergic receptor agonists and antagonists in the frog erythrocyte membrane was made. On the basis of molecular structural fragment descriptors, automatically generated by the CASE methodology, catecholamine derivatives were correctly classified as agonists or antagonists. The… (More)
With the aid of CASE, the Computer Automated Structure Evaluation system, a new artificial intelligence procedure to study structure-activity relationships and a data base consisting of 233 monocyclic nitroarenes, it is predicted that 5-(4-nitrophenyl)-2,4-pentadienal will be mutagenic for Salmonella typhimurium but that the activity will be very low.