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Smart retrosynthesis simplifies reaction design

By Mary Page Bailey |

A new retrosynthesis platform enables users to work backwards from a target molecule to optimize synthesis pathways. MilliporeSigma’s (Burlington, Mass.; www.sigmaaldrich.com) Synthia software uses sophisticated algorithms backed by a database of over 72,000 coded reaction rules to provide precise pathways to novel and known organic molecules of interest, explains Sarah Trice, director and head of MilliporeSigma’s Cheminformatics Technologies business unit. After 15 years of academic development, MilliporeSigma launched Synthia commercially in April 2019. Synthia is said to be the first commercial platform of its kind on the market. “Of the other retrosynthesis tools we have seen, we are highly differentiated. Most other softwares use machine learning to analyze publically available databases, but there are inherent problems with this approach. The data sets are not clean, and a massive amount of data must be included. The resulting pathways do not consider a holistic view of the entire molecule. Given our hand-coding approach, our platform considers reactions that may have only been performed a handful of times, which is hard to do with a machine-learning approach,” says Trice. Furthermore, Synthia is highly tunable, taking…
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