
COVID-19 has a fearsome enemy: the fastest supercomputer on the planet.

Biophysicists at the University of Tennessee have used the IBM-built supercomputer SUMMIT to sift through tens of thousands of molecules and find possible compounds that could be utilised as a new drug against SARS-CoV-2, the coronavirus responsible for the present COVID-19 pandemic.

After a day or two of calculations, the supercomputer was able to find at least 77 compounds that indicate that they could potentially help to stop SARS-CoV-2 from invading human cells.

The findings were published in a paper available on the preprint server ChemRxiv. In other words, the paper is anticipating peer-review, so the study ought to be considered a”work in progress”.

The surfaces of coronaviruses are coated in spikey crown-like proteins (hence the title ) which permit the viruses to bind to and infect human cells, a bit like a lock and key. By understanding the viruses’ proteins and the human host cell receptors, in addition to how other chemical compounds interact together, it is possible to work out how drugs may be effective against the pathogen.

SUMMIT was used to deeply analyze a database of over 8,000 chemicals which are known from existing medications, compounds, herbal medications, and organic products. Its job was to sniff out compounds that appear to be capable of binding to the SARS-CoV-2 protein spikes, thereby preventing the virus’s crucial and stopping it from damaging the body’s cells.

“It took us a day or two whereas it would have taken weeks on a standard pc,” study author Jeremy Smith, director of the University of Tennessee Center for Molecular Biophysics, stated in a announcement .

Needless to say, there is no guarantee any of these chemicals found from the supercomputer will succeed in practice. Furthermore, exactly like any medication, it is going to require extensive testing and clinical trials until we view it as a viable therapy. However, the supercomputer’s work has helped to identify some promising candidates for investigators to follow up on.

The compound, shown in gray, was calculated to bind to the SARS-CoV-2 spike protein, shown in cyan, to prevent it from docking to the human cell receptor, shown in purple. Micholas Smith/Oak Ridge National Laboratory, U.S. Dept. of Energy

“Our results do not indicate that we’ve discovered a treatment or cure for COVID-19,” stated Smith. “We are extremely hopeful, however, that our computational findings will inform future research and provide a framework that experimentalists will use to further research these compounds. Only then will we know if some of these exhibit the characteristics required to mitigate this virus.”

SUMMIT is called the”Formula One of supercomputers”. Located at Oak Ridge National Laboratory in Tennessee, the supercomputer is the size of two tennis courts and is capable of processing over 200 quadrillion calculations per second. It’s used by an assortment of different researchers for an assortment of noble missions, from simulating supernovas and the surroundings to crunching data about genetics and cancer.

This research isn’t the first to use computers to discover new drugs. Only last month, researchers used a novel computer algorithm to sift through a huge electronic archive of over 100 million chemical compounds and discovered that a molecule which seemed to have some truly remarkable antibiotic properties.