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An Experiment on Mining Chemical Reaction Databases

Sandra Berasaluce 1 Claude Laurenço Amedeo Napoli 1 Gilles Niel
1 ORPAILLEUR - Knowledge representation, reasonning
INRIA Lorraine, LORIA - Laboratoire Lorrain de Recherche en Informatique et ses Applications
Abstract : In this paper, we present an experiment on knowledge discovery in chemical reaction databases. Chemical reactions are the main elements on which relies synthesis in organic chemistry, and this is why chemical reactions databases are of first importance. From a problem-solving process perspective, synthesis in organic chemistry must be considered at several levels of abstraction: mainly a strategic level where general synthesis methods are involved, and a tactic level where actual chemical reactions are applied. The research work presented in this paper is aimed at discovering general synthesis methods from chemical reaction databases in order to design generic and reusable synthesis plans. The knowledge discovery process relies on frequent levelwise itemset search and association rule extraction, but also on chemical knowledge involved within every step of the knowledge discovery process. Moreover, the overall process is supervised by an expert of the domain.
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https://hal.inria.fr/inria-00107778
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Submitted on : Thursday, October 19, 2006 - 9:08:57 AM
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Sandra Berasaluce, Claude Laurenço, Amedeo Napoli, Gilles Niel. An Experiment on Mining Chemical Reaction Databases. Modelling, Computation and Optimization in Information Systems and Management Sciences - MCO'04, Le Thi Hoai An and Pham Dinh Tao, 2004, Metz, France, pp.535--542. ⟨inria-00107778⟩

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