Tammi Freehling | September 7, 2019
A multi-university collaboration led by the University of Notre Dame will use data-driven approaches to make the synthesis of complex organic molecules more predictable and efficient.
Olaf Wiest, professor in the Department of Chemistry and Biochemistry, will direct the Center for Computer-Assisted Synthesis (C-CAS). “This will significantly accelerate progress in drug discovery and materials science where such molecules are critical to fundamental research,” Wiest said.
The goal of C-CAS is to transform how the synthesis of complex organic molecules is planned and executed through applying principles of data science and machine learning to chemistry. C-CAS also trains new “data chemists” who are able to bridge the divide between data science and chemical synthesis by using quantitative, data-driven approaches to chemistry.
“C-CAS provides the opportunity for data scientists to work in alliance with computational and experimental chemists to address the bottleneck in most syntheses: the selection and optimization of individual steps in a rational fashion,” said Wiest.
In addition to Wiest and Nitesh Chawla, the Frank Freimann Professor of Computer Science and Engineering at Notre Dame, other collaborators include Richmond Sarpong of the University of California, Berkeley; Robert Paton of Colorado State University; Abigail Doyle of Princeton University; and Matthew Sigman of the University of Utah.
The National Science Foundation (NSF) is supporting C-CAS with $2 million in funding. In 2017, the NSF announced its 10 Big Ideas, encompassing a long-term research agenda to benefit future generations. Of the 10, the C-CAS team falls under Harnessing the Data Revolution, and is supported through the Centers for Chemical Innovation Program of the Division of Chemistry. Nine centers are currently in existence, with the NSF creating two to three each year. As a Phase One Center, C-CAS will run for three years, with potential for extension and expansion into a Phase Two Center in the future.
Read more here.