IGOR and Computer Assisted Innovation in Chemistry

Abstract

IGOR (Interactive Generation of Organic Reactions) is the first general-purpose, artificialintelligence-type computer program for generating graphic representations of unprecedented chemistry. The unique capabilities of IGOR are based on a global mathematical model of the logical structure of chemistry and an analysis of the complete combinatorial set of conceivable solutions to a problem by means of a converging interactive hierarchic classification procedure that avoids heuristic selection rules, because of their arbitrary nature and lack of general validity. The potential role of artificial intelligence methods in innovation by creative research is discussed in the context, as are the criteria for novelty in chemistry. The scope and limitations of IGOR are illustrated by some applications; the elaboration of new reactions with the aid of IGOR and their experimental realization are presented.