AI-invented syntheses prove a hit as they make their lab debut
‘This is the first time, to the best of my knowledge, that a computer program predicts a synthesis, you go to the lab and – boom! – it works.’ This is Bartosz Grzybowski from the Ulsan National Institute of Science and Technology, South Korea and the Polish Academy of Sciences talking about his retrosynthetic tool Chematica. The software, which has been laboriously programmed with 50,000 chemical rules and can evaluate thousands of potential routes, has proven that it can design practical syntheses for eight compounds that provide a tough synthesis challenge.
‘The first time I heard about Chematica, I was a little bit in disbelief, but also really excited, because [it could] change all of chemistry,’ says Sarah Trice, who works in cheminformatics technologies at MilliporeSigma, US, the company that recently bought Chematica. Trice and Grzybowski led the study together with Milan Mrksich from Northwestern University, US. ‘For me it represented a huge shift in how organic chemistry would be approached,’ adds Trice.
Usually, chemists rely on their experience and knowledge – their chemical intuition – to come up with a reaction sequence that builds a large molecule out of smaller building blocks. They must also take into account restrictions such as functional groups incompatible with certain reactions.
Doing retrosynthesis, Grzybowski explains, is like playing chess: there are a number of basic moves. During a game, each move opens up a new branch to a different outcome. But in organic synthesis ‘the number of basic moves – basic reaction types – is just ginormous, in the tens of thousands’, he says. After each synthetic step around 100 possible next steps become available, meaning the longer a route is the more dazzling the number of possibilities becomes.
Read More – Chemistry World |
