SOPHIA, A KNOWLEDGE BASE-GUIDED REACTION PREDICTION SYSTEM - UTILIZATION OF A KNOWLEDGE-BASE DERIVED FROM A REACTION DATABASE

A reaction prediction system called SOPHIA (System for organic reaction prediction by heuristic approach) has been developed to predict possible products and the product ratio from arbitrary reactants under arbitrary reaction conditions. As a first step in developing SOPHIA we used the reaction knowledge base of the organic synthesis design system AIPHOS, which was derived from a reaction database, as a general knowledge base for reaction prediction. It became possible to automatically perceive a reaction site and to predict possible reaction paths without the user's designation of a specific reaction type or category. This paper describes the philosophy of SOPHIA and the current level of development together with an overview and first results.