Story at a glance
- The supercomputer performed simulations of more than 8,000 compounds to screen for those most likely to bind to the main “spike” of the coronavirus.
- Seventy-seven drug compounds were identified that warrant further study in stopping the spread of the virus responsible for the COVID-19 disease outbreak.
- Researchers plan to run more simulations using more accurate models of the coronavirus’s spike.
The world’s fastest and smartest supercomputer has identified dozens of small-molecule drug compounds that could potentially be used to stop the coronavirus from infecting host cells, a crucial step for developing a much-needed drug treatment to combat the novel coronavirus.
Researchers at the U.S. The Department of Energy’s (DOE) Oak Ridge National Laboratory used IBM’s supercomputer “Summit,” to screen more than 8,000 compounds to identify those most likely to bind to the main “spike” protein of the coronavirus, rendering it unable to infect host cells.
The supercomputer identified 77 compounds and ranked them based on how likely they were to bind to the spike. Viruses infect host cells by injecting them with the spike of genetic material.
The research was published in the journal ChemRxiv.
“Summit was needed to rapidly get the simulation results we needed. It took us a day or two whereas it would have taken months on a normal computer,” Jeremy Smith, director of the University of Tennessee/Oak Ridge National Laboratory Center for Molecular Biophysics, said in a statement.
“Our results don’t mean that we have found a cure or treatment for the coronavirus. We are hopeful,” Smith said.
“Though, our computational findings will both inform future studies and provide a framework that experimentalists will use to further investigate these compounds. Only then will we know whether any of them exhibit the characteristics needed to mitigate the virus,” Smith said.
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Researchers plan to run more simulations on Summit, using a more updated and accurate model of the coronavirus’ spike published this month in Science.
The supercomputer was commissioned by the Department of Energy (DOE) in 2014. It has the computing speed of 200 quadrillion calculations per second. That is roughly a million times greater than the average laptop.
Researchers earlier this week administered the first shot in a trial for a potential vaccine for the novel coronavirus at the Kaiser Permanente Washington Health Research Institute in Seattle. Public health officials have been stressing that a vaccine will not be ready for 12 to 18 months under the best circumstances.
More than 247,000 coronavirus cases have been confirmed globally, with more than 10,000 deaths, according to Johns Hopkins University data.
This story has been updated after previous version inaccurately claimed the lab's research was aimed at developing a vaccine.
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