Search Strategies for the Task of Organic Chemical Synthesis

A computer program has been written that successfully discovers syntheses for complex organic chemical moleculeB. The definition of the search space and strategies for heuristic search are described in this paper. It is not growing like a tree... ...In small proportions we just beauties see; - Ben Jonson. Introduction The design of application of artificial intelligence to a scientific task such as Organic Chemical Synthesis was the topic of a Doctoral Thesis completed in the summer of 197I. Chemical synthesis in practice involves i) the choice of molecule to be synthesized; ii) the formulation and specification of a plan for synthesis (involving a valid reaction pathway leading from commercial or readily available compounds to the target compounds with consideration of feasibility regarding the purposes of synthesis); iii) the selection of specific individual steps of reaction and their temporal ordering for execution; iv) the experimental execution of the synthesis and v) the redesign of syntheses, if necessary, depending upon the experimental results. In contrast to the physical synthesis of the molecule, the activity in ii) above can be termed the'formal synthesis'. This development of the specification of syntheses involves no laboratory technique and is carried out mainly on paper and in the minds of chemists (and now within a computer's memory!). Importance and Difficulty of Chemical Synthesis The importance of chemical synthesis is undeniable and there is emphatic testimony to the high regard held by scientists for synthesis chemists.