Led team wins time on world’s most powerful computer

graphic illustrating chemical compound - A UCL-led team of researchers is using the world's first exascale computer to identify a shortlist of potential new drugs for diseases and to better understand how stroke affects the brain. The supercomputer, Frontier, at the Oak Ridge Leadership Computing Facility in Tennessee, US, is the first in the world capable of an exaflop - a billion billion operations a second. A team led by Professor Peter Coveney (based in UCL Chemistry and the Advanced Research Computing Centre at UCL) is among research groups who have won access to the new computer, starting from the moment it entered production on 1 January. The team will use Frontier for two projects. One aims to speed up drug discovery by using an artificial intelligence (AI) algorithm to screen millions of chemical compounds and identify the most promising drug candidates that can then be tested in a lab and potentially fast-tracked to a clinical trial. In a second project, the supercomputer will be used to simulate blood flow in the brain in the seconds following a stroke. The team will build digital replicas of a part of the brain, the circle of Willis, using data from high-resolution imaging.