Sustainable production of chemicals by algorithm-assisted (bio)synthesis

Abstract

Although research on computer-assisted planning of organic chemical syntheses dates back to the 1960s, it has only been in recent years that algorithms became powerful enough to autonomously design complete pathways, both in retrosynthetic and forward directions. Some of these modern programmes can plan chemically correct routes to complex targets and multiple such designs have now been validated by experiment. With chemical correctness secured, the next frontier for machines is to help design syntheses that are green (for example, in terms of conditions applied), sustainable (in terms of resources used) or circular (for example, in terms of waste feedstocks being revalorized). This Perspective argues that several parts of this challenge can benefit from close collaboration between synthetic chemists and bioengineers — for instance, to design better metrics of the environmental impact of syntheses or to develop algorithms with which to delineate the substrate scope of enzymatic transformations. Computers able to plan efficient and greener routes combining chemical and enzymatic steps will have a powerful and lasting impact on the production of fine chemicals. © Springer Nature Limited 2025.