To speed discoveries, U of T lab launches free library of virtual, AI-calculated organic compounds

Alán Aspuru-Guzik's research group at the University of Toronto has launched an open-access tool that promises to accelerate the discovery of new chemical reactions that underpin the development of everything from smartphones to life-saving drugs. The free tool, called Kraken, is a library of virtual, machine-learning calculated organic compounds – roughly 300,000 of them, with 190 descriptors each. It was created through a collaboration between Aspuru-Guzik's Matter Lab, the Sigman Research Group at the University of Utah, Technische Universität Berlin, Karlsruhe Institute of Technology, Vector Institute for Artificial Intelligence, the Center for Computer Assisted Synthesis at the University of Notre Dame, IBM Research and AstraZeneca "The world has no time for science as usual," says Aspuru-Guzik, a professor in U of T's departments of chemistry and computer science in the Faculty of Arts & Science. "Neither for science done in a silo. "This is a collaborative effort to accelerate catalysis science that involves a very exciting team from academia and industry." When developing a transition-metal catalyzed chemical reaction, a chemist must find a suitable combination of metal and ligand. Despite the innovations in computer-optimized ligand design led by the Sigman group, ligands would typically be identified by trial and error in the lab. With Kraken, however, chemists will eventually have a vast data-rich collection at their fingertips, reducing the number of trials necessary to achieve optimal results. "It takes a long time, a lot of money, and a whole lot of human resources to discover, develop and understand new catalysts and chemical reactions." "These are some of the tools that allow molecular scientists to precisely develop materials and drugs, from the plastics in your smartphone to the probes that allowed for humanity to achieve the COVID-19 vaccines at an unforeseen pace.