Analogical reasoning in chemistry. 1. Introduction and general strategy

Abstract

A framework for analogical reasoning in chemistry is introduced to estimate unknown molecular properties from the structure. When some chemical properties are concerned, an anchor position can be defined in the molecular structure to designate the local component responsible for the property appearance. If two structures are compared matching their anchors, the partial order relationship can be judged between the structures. The molecules are ordered in a discrimination net using this partial order, so that the similarity search becomes possible on this net. Three analogical reasoning methods are discussed which utilizes the similar structures as well as their properties found on the net.