Home PCs recruited to hunt down COVID-19 therapies

A well-established project that taps into spare processing power from home computers and consoles to find new drugs is being directed towards the search for antivirals that could treat COVID-19.

The Folding@Home (F@H) project isn’t new – in fact it’s been used for almost 20 years to hunt down drugs for diseases like Alzheimer’s, cancer, diabetes and infectious diseases – but will now be deployed to finding drug targets in the SARS-CoV-2 virus.

Led by the Washington University School of Medicine, F@H is dedicated to applying computer processing power to working out the structure of proteins and how they behave, for example how the atoms in a protein move relative to one another.

That can reveal binding sites or other potential drug sites that can’t be worked out through conventional lab-based experiments used to work out protein structures.

The F@H project is now enabling the mass simulation, on an unprecedented scale, of how proteins fold and interact with potential drugs to treat COVID-19, thanks to a dramatic increase in the number of PCs donating processing power.

Just a few months ago its total network consisted of around 30,000 computers. Since the coronavirus pandemic started it has seen a massive increase to more than 400,000, raising its processing power to around 2.5 ‘exaflops’ – more than the top 500 supercomputers in the world put together.

Before the network can receive and carry out those simulations to see how potential drugs interact with the proteins, the simulations need to be designed, and that also requires a big resource of computing power.

The UK Science and Technology Facilities Council (STFC) is stepping in to provide access to the Atos supercomputer at its Hartree Centre – located at its Daresbury Laboratory near Warrington in Cheshire – to help F@H get that effort up and running.

“We have a hugely powerful supercomputing capability at our disposal here at the Hartree Centre, so our staff were naturally looking for opportunities to contribute to global computational efforts to tackle the COVID-19 pandemic,” said its director Alison Kennedy.

The involvement will help design and generate potential drugs at speed, enabling them to be distributed more quickly across the network of thousands of F@H users and get results more quickly, said the STFC.

“The way this project works is to take a possible compound and use computer simulations to see how it interacts with the virus,” explained Kennedy.

“It’s not a way to provide a vaccine, but if suitable antiviral compounds are identified, it could help to treat patients who have contracted the virus, which could help them to get better more quickly and reduce the burden on critical healthcare services.”

F@H says its army of “citizen scientists” is already helping to uncover interesting drug targets in SARS-CoV-2.

For example, it is studying two regions of viral RNA-dependent-RNA polymerase (RdRp), a protein that is buried inside the viral capsule and is responsible for replication, that are targeted by Gilead’s remdesivir candidate.

Scientists at the Hong Kong University of Science and Technology are already using the distributed computing power of F@H to seek out other compounds that could hit those targets.

Anyone who wants to allow their personal computers to participate in F@H can get more information and download the required software at https://foldingathome.org/start-folding/.

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