Hitting rewind to predict multi-step chemical reactions
Researchers overcome computational limitations to predict the starting materials of multi-step reactions using only information about the target product molecule.
Have you ever only caught the end of a TV show and wondered how the story progressed to that ending? In a similar way, chemists often have a desired molecule in mind and wonder what kind of reaction could produce it. Researchers in the Maeda Group at the Institute for Chemical Reaction Design and Discovery (ICReDD) and Hokkaido University developed a method that can predict the “story” (i.e., the starting materials and reaction paths) of multi-step chemical reactions using only information about the “ending” (i.e., the product molecules).
Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda.
Quantum chemical calculations to trace back reaction paths for the prediction of reactants.
JACS Au. Apr 22, 2022.