IBM teaches reaction planning system to ‘speak enzyme’

For the first time researchers have integrated enzymes into retrosynthetic chemical reaction planning using machine learning. Using data from four public biochemical reaction databases the team from IBM Research Europe in Switzerland taught its RXN for Chemistry tool both to predict reaction outcomes and plan chemical syntheses using enzymes.

This relatively small dataset of over 60,000 reactions enabled RXN to correctly predict the product from a given enzyme-mediated reaction on its first attempt nearly half the time. It could also plan out a potentially green retrosynthetic route using enzymes that would make a desired target chemical nearly 40% of the time. It was even able to correct some errors in the original datasets.