UCL team uses supercomputers in worldwide effort to beat COVID-19

A group of researchers at University College London is tapping supercomputers in the U.S. and Europe in an effort to find ways to fight COVID-19, looking for vaccines and anti-viral drugs, among other things.

The team at UCL is part of an international group called the Consortium on Coronavirus and is made up of more than 100 researchers around the world including those at UCL and eight other universities, five U.S. national laboratories, a private research center and a public academy.

In addition to vaccines and anti-viral drugs, they are studying the spread of the virus within communities, how the virus interacts with human cells to create more virus and analyzing the structure of the virus genome, according to a release from the UCL.

The consortium is using the supercomputers for the computationally intensive tasks they are best suited for such as screening libraries of drug compounds for ones that can bind to spikes on the surface of the novel coronavirus and prevent it from invading human cells. The libraries include drugs, compounds and molecules that could be manufactured quickly and tested for their suitability to fight the spread of the virus, UCL said.

“We are able to scan existing drug libraries,” said UCL chemistry Prof. Peter Coveney, who leads the EU H2020 Computational Biomedicine Centre of Excellence, “so many of the compounds we are looking at already have approval for use in humans as they are used to treat existing diseases so could be repositioned to target COVID-19. We are also able to computer-generate new compounds that should bind well to the virus, which gives us a fantastic head start on discovering potential new drugs.”

The consortium is making use of the supercomputer called Scafell Pike at the Hartree Centre in Cheshire, part of the Science and Technology Facilities Council at Daresbury Laboratory, has committed to providing resources from the supercomputer for an initial period of six months, according to UCL.

Other supercomputers involved in the project are at Argonne Leadership Computing Facility, Brookhaven, the Texas Advanced Computing Center, and the San Diego Supercomputing Center, all in the U.S. Two of the world’s most powerful supercomputers – Summit (number one) at Oak Ridge National Lab in the U.S. and SuperMUC-NG (number nine) at the Gauss Centre for Supercomputing (GCS) at Leibniz Rechenzentrum (LRZ) – are also among those being used by the consortium.

The supercomputers use machine learning, artificial intelligence and other methods to gauge the effectiveness that individual compounds might have in disrupting COVID-19. “Not only do we need to find molecules that bind to the spikes on the coronavirus, but we also need to model how well these bind when we know the spikes move around,” he said.

Once the supercomputers predict how well compounds might block virus proteins, for example, accelerators at Diamond Light Source in the UK and Advanced Photon Source in the U.S. to confirm those predictions using high intensity X-rays.

“This is a much quicker way of finding suitable treatments than the typical drug development process,” Coveney said. “It normally takes pharma companies 12 years and $2 billion to take one drug from discovery to market but we are rewriting the rules by using powerful computers to find a needle in a haystack in a fraction of that time and cost,”