The findings were published in a recent study in the preprint server Chemroxiv. This means the paper is awaiting peer-review, so research should be considered “work in progress”. After a few days of counting, the supercomputer was able to discover at least 77 compounds that indicated they could potentially help protect SARS-CoV-2 from invading human cells.
The world’s fastest supercomputer joins the fight against the COVID-19
By understanding the proteins of viruses and the host receptors in human cells, as well as the way other chemical compounds interact with them, it is possible to work out how drugs can be effective against pathogens. The surfaces of coronaviruses are encased in spikey crown-like proteins that allow viruses to bind and infect human cells, somewhat like locks and keys.
Its function was to tear down compounds that appeared to be able to bind to SARS-CoV-2 protein spikes, thereby blocking the virus key and theoretically preventing it from invading body cells. Summit was used to deeply analyze a database of more than 8,000 compounds known from existing drugs, chemicals, herbal medicines, and natural products. “It took us a day or two, but it would have taken months on a normal computer”, study author Jeremy Smith, director of the University Tennessee Center for Molecular Biophysics, said in a statement.
It will require extensive testing and clinical trials before we see it as an effective treatment. However, the work of the supercomputer has helped researchers identify some promising candidates to follow. Of course, there is no guarantee that any compound found by supercomputers will be effective in practice.
“Our results do not mean that we have received any cure or treatment for COVID- 19,” Smith said. We are, however, very optimistic, although the results of our calculations will both inform future research and provide a framework that will be used experimentally to further compound this investigation. Only then will we know if any of them show the necessary properties to reduce this virus”.
It has been used by various researchers for various noble missions ranging from supernovae and the environment to data crunching about cancer and genetics. Summit is described as “Formula One of supercomputers.” Found at the Oak Ridge National Laboratory in Tennessee, the supercomputer is the size of two tennis courts and is capable of processing 200 quadrillion counts per second. Just last month, researchers used a fancy computer algorithm to search the huge digital archive of more than 100 billion chemical compounds and found a molecule that looked like it had truly remarkable antibiotic properties.