Basic Research on the Automatic Construction of Chemical Reaction Knowledge Base

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A prototype software system DNET is developed to construct the chemical reaction knowledge base automatically from the database of reactions. This knowledge base software accepts the input of specific reaction descriptions, and stores it in a discrimination net. When a query reaction is given to the system, it retrieves similar reactions from the net. The retrieved reactions are utilized to estimate the property of query reaction by analogy. The followings give the outline of the DNET system.DENT system can handle molecular structures and chemical reactions represented as the connection table. An anchor part is defined in the connection table, and the system receives it as well as the connection table itself and the associated properties of the entry. The anchor part sets the viewpoint to order the entries in the discrimination net. For example, the anchor part of a chemical reaction is a substructure where the bond interchange occurs.An input entry is uniquely located in the discrimination net following the partial order defined by the anchored subisomorphism between the connection tables. When we construct the knowledge base, the system generates a new node at the located position and then register the entry on this node. If a query reaction is given to the system, the reactions placed in the vlelnity of the query location are considered to be the similar reactions to the query. The property of a query reaction is estimated using the various analogical inference methods referring the similar reactions.DNET system has succeeded to construct the knowledge base automatically manipulating tens of dehydrogenation reactions. We are going to develop the DNET system by incorporation of the inference method which can judge the occurrence of side reactions.