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ORNL supercomputer used to identify drug compounds that could help fight coronavirus

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A 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 Angiotensin-Converting Enzyme 2, or ACE2, receptor, shown in purple. (Image credit: Micholas Smith/Oak Ridge National Laboratory, U.S. Department of Energy)

Note: This story was last updated at 10:55 a.m.

The Summit supercomputer at Oak Ridge National Laboratory has been used to identify drug compounds, including medications and natural compounds, that could help fight coronavirus, although more study is needed.

“The researchers used Summit, the world’s most powerful and smartest supercomputer, to identify 77 small-molecule drug compounds that might warrant further study in the fight against the SARS-CoV-2 coronavirus, which is responsible for the COVID-19 disease outbreak,” ORNL said in a response to questions Wednesday.

The researchers performed simulations on Summit of more than 8,000 compounds to screen for those that are most likely to bind to the main “spike” protein of the coronavirus, rendering it unable to infect host cells. They ranked compounds of interest that could have value in experimental studies of the virus. They published their results on “ChemRxiv.”

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