Automated chemical reaction prediction: now in stereo
Automated reaction path search method predicts accurate stereochemistry of pericyclic reactions using only target molecule structure.
Researchers at the Institute for Chemical Reaction Design and Discovery (WPI-ICReDD) have demonstrated the expanded use of a computational method called the Artificial Force Induced Reaction (AFIR) method, predicting pericyclic reactions with accurate stereoselectivity based only on information about the target product molecule. The accurate prediction of a molecule’s stereochemistry—i.e., the 3D arrangement of its constituent atoms—is unprecedented for such an automated reaction path search method. This study serves as proof of concept that the AFIR method has the potential to discover novel reactions with specific stereochemistry.
For more details, please see the press release by Hokkaido University
Tsuyoshi Mita, Hideaki Takano, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, Kendall N. Houk, and Satoshi Maeda. Prediction of High-Yielding Single-Step or Cascade Pericyclic Reactions for the Synthesis of Complex Synthetic Targets. Journal of the American Chemical Society. November 30, 2022.