C&EN Whitepaper
The influence of AI on retrosynthesis
Brought to you by MilliporeSigma

Retrosynthesis planning is a key step for developing novel therapeutics and ensuring sufficient supply of existing treatments, both of which are critical as researchers face and respond to unprecedented diseases. The retrosynthetic process of tracing the synthesis pathway from a desired product back to available building blocks can be time-consuming and tedious. Computational power can aid retrosynthesis design but until recently, has relied on chemical reactions already published in the literature.

SynthiaTM retrosynthesis software, developed by MilliporeSigma, uses hand-coded chemical reaction rules as its knowledge base to provide retrosynthetic pathways independent of the published literature. This rules-based system of artificial intelligence helps researchers quickly assess retrosynthetic routes for a given molecule. This allows researchers to identify compounds that are feasible to synthesize or identify alternate synthesis routes for a desired product, both of which are critical to meet the demand for sufficient supply of existing and novel therapeutics.

Key Objectives:
  • How important retrosynthesis planning is for drug design and process development
  • How computational power and artificial intelligence have aided retrosynthetic planning
  • How SynthiaTM platform uses advanced algorithms powered by a vast database of hand-coded chemical reaction rules to find viable synthetic pathways
  • How SynthiaTM can be utilized to aid the development of novel therapeutics and ensure robust supply of existing therapeutics

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The influence of AI on retrosynthesis
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