Neural network applications in synthetic organic chemistry: I. A hybrid system which performs retrosynthetic analysis

Abstract

Organic chemists, when creating and planning the synthesis of new molecules, use a cognitive process known as “retrosynthetic analysis”, along with an ordered set of interrelations between various chemical elements, compounds, and properties embodied in what is termed as “chemical intuition”. Retrosynthetic analysis can be represented as a pattern recognition problem, and as such, can be modelled using neural networks, in which ordered representations (which model “chemical intuition”) of molecular subunits and features are used as input. Actual results from one neural network which performs tactical disconnections α and β to carbonyl groups are presented and discussed, as well as the structure for the hybrid expert system, incorporating a collection of neural nets. The program is included, along with all files needed to run ACME.