Route selection and reaction engineering for sustainable metabolite synthesis

Abstract

The great advances in information technology, machine learning and artificial intelligence are providing fast access to potential routes to a desired metabolite from possible starting materials. While routes can be easily ranked according to clearly measurable indicators, such as the number of reaction steps involved, reaction chemistry-based knowledge and experience of what is working and also what is not working is important as well. Multiple factors such as availability and sources of starting materials, reaction selectivity, safety, resource-efficiency and economy, influence the selection of a route to be developed. Sustainability aspects of synthetic methodologies have also become additional selection criteria for routes of biological and chemical reactions to metabolites. Analytical methodologies are thereby essential not only for rapid prototyping but also for analyzing the operational windows for the reactions of the prototype route and for finding optimum reaction conditions, which can themselves be used for further reaction optimization in an iterative way.