Analogical reasoning of organic reactions based on the structurized compound-reaction diagram

Abstract

As the number of chemical compounds identified increases as well as the amount of the associated knowledge of their properties and reactions, the necessity for developing intelligent database or expert systems is correspondingly expanding. Such systems are often required to analogically reason new reactions by recognizing the similarities of compounds and reactions. This paper presents a novel method to analogically reason new reactions based on the structural similarities of compounds and reactions, which are represented by a kind of semantic network, termed the compound-reaction diagram. The diagram integrates the abstraction hierarchies of compounds and reaction types, and also the parametric properties of compounds and reaction conditions. An efficient and usercustomizable scheme is developed for retrieving and evaluating analogs, which is the combination of the structure-based reasoning with the statistical, numerical processing of physical and chemical parameters.