Data-driven molecular design in catalytic reactions

September 13, 2019

Toward automatic and efficient catalytic reaction development process using AI

RIKEN CSRS has succeeded in designing a molecule that shows improved enantioselectivity in asymmetric catalysis through data analysis using intermediate structures in an enantio-determining step.
Artificial intelligence and data science are expected to automate and accelerate the development of catalytic reactions that are currently conducted through reseachers’ trial and error. However, data science techniques can predict only reaction outcomes of molecules that lie within the range of thedata used to generate the statistical models (training data). It is therefore not easy to perform datadriven design of molecules that exhibit superior perfomance in comparison to those in the training dataset.
RIKEN CSRS researchers discovered that, in asymmetric catalysis, data analysis using intermediate structures in an enantio-determining step enables extraction and visualization of structural information for design of molecules that show improved enantioselectivity. Based on the visualized structural information, the researchers designed substrate and catalyst molecules. They confirmed xperimentally that the designed substrate exhibited higher enantioselectivity than those in the training data.

Asymmetic catalysis is essential to synthesize fine chemicals such as pharmaceuticals and is the important area of organic synthesis. In asymmetric catalysis, it is highly desirable to develop facile strategies for improvement of product enantioselecvity. The result discovered by the reseachers leads to construction of such a method, and accelerates development of data-driven science in molecular catalysis for organic synthesis.

Original article
Bulletin of the Chemical Society of Japan doi:10.1246/bcsj.20190132
S. Yamaguchi, M. Sodeoka,
"Molecular Field Analysis Using Intermediates in Enantio-Determining Steps Can Extract Information for Data-Driven Molecular Design in Asymmetric Catalysis".
Shigeru Yamaguchi; Special Postdoctoral Researcher
Mikiko Sodeoka; Group Director
Catalysis and Integrated Research Group