Researchers at Oak Ridge National Laboratory (ORNL) have used Summit, the world’s fastest and most powerful supercomputer, to identify 77 small-molecule drug compounds that might warrant further study in the fight against the SARS-CoV-2 coronavirus.
The team performed simulations 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.
Earlier this year, when Chinese researchers sequenced the virus, they discovered that it infects the body by one of the same mechanisms as Severe Acute Respiratory Syndrome (SARS), which spread to 26 countries during an epidemic in 2003. The similarity between the two virus structures and their entry point into a host cell facilitated this latest new study at ORNL.
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