UCL team gain access to the most powerful supercomputer for drug discovery 

UCL team gain access to the most powerful supercomputer for drug discovery 
© shutterstock/Gorodenkoff

A UCL-led team of researchers are using the world’s first exascale supercomputer to identify a shortlist of potential new drugs for diseases.  

The supercomputer called Frontier is based at the Oak Ridge Leadership Computer Facility in Tennessee, US is the first in the world capable of an exaflop – a billion billion operations a second. The team is led by Professor Peter Coveney (based in UCL Chemistry and the Advanced Research Computing Centre at UCL), one of the research groups that have access to the new computer, starting from its production on January 1.  

Professor Coveney said: “Frontier is a major step ahead of any other supercomputer in the world. It’s at the absolute peak of what is possible, opening up new areas of science that were previously inaccessible. By identifying a shortlist of potential drugs quickly, we hope to speed up the slow and expensive process of drug discovery, doing the early phase computationally rather than in a lab. This should enable companies to rapidly move on to compounds that are likely to be successful, improving a process that typically takes ten years and costs billions – and often ends in failure.” 

The main roles of the exascale supercomputer

The team will use the Frontier for two projects. The first project focuses on speeding 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.  

The supercomputer will then be used in a second project to simulate blood flow in the brain in the seconds following a stroke. The team will build digital replicas of parts of the brain, the circle of Willis, using data from high-resolution imaging. They will simulate blood flow following different scenarios of blockages in the arteries, looking at how this changes pressures on artery walls, and infer which areas of the brain are likely to be affected by the stroke most.  

Access to Frontier allocated by the INCITE project

Professor Coveney’s team, which includes researchers from the universities of Oxford and Chicago, Rutgers University and the US’s Argonne National Laboratory, gained access to the supercomputer through INCITE (Innovative and Novel Computational Impact on Theory and Experiment), an awards programme run by the U.S Department of Energy’s Office of Science. 

Professor Gina Tourassi, director of the National Center for Computational Sciences said: “This is an exceptionally important year for us. Users now have access to a machine nearly ten times as powerful as our previous flagship system.” 

Professor Michael E Papka, director of ALCF, said: “These projects promise to represent the scientific community at its best. The breadth of scientific discipline and diversity of methods this year’s allocations encompass — not to mention the dedicated researchers whose efforts will propel this work — demonstrate the power and potential of leadership computing systems to accelerate discovery as we transition into the exascale era, evolving data science, artificial intelligence, simulation, and their intersections to ever greater capability and impact.” 


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