Chematica put to the test

Abstract

Planning efficient synthetic routes can seem like a dark art or feel like a Herculean labor of literature review. Chemists, for the first time, have tested a computer program’s ability to plan complete syntheses without human help, following the proposed routes in the lab (Chem 2018, DOI: 10.1016/j.chempr.2018.02.002). The idea of a computer planning chemical syntheses isn’t new. Elias J. Corey of Harvard University developed the first version of such a program, called Logic and Heuristics Applied to Synthetic Analysis, in the 1970s, but it never lived up to its promise. Chematica is one of several new contenders that have popped up in the last couple of years. Bartosz Grzybowski at Ulsan National Institute of Science & Technology worked on the program for 15 years before selling it to MilliporeSigma in May 2017. Grzybowski and his colleagues have programmed Chematica to follow about 50,000 rules of synthesis. On the basis