OAK RIDGE, Tenn. — A team of scientists are working with one of the world’s “most powerful and smartest” supercomputers to help combat the coronavirus pandemic.
The Department of Energy’s Oak Ridge National Laboratory used the supercomputer, called “Summit,” to identify 77 “small-molecule drug compounds” that may “warrant further study” to disable the infectability the SARS-CoV-2 coronavirus – which is responsible for the COVID-19 disease outbreak, according to the laboratory last week.
The assumption is that the two viruses may “dock” to a host cell in the same way.
A pair of researchers used Summit to perform simulations with more than 8,000 drug compounds, screening for the ones most likely to bind to the main “spike” protein of the coronavirus, “rendering it unable to infect host cells,” Oak Ridge National Laboratory said.
A model of the coronavirus spike protein, or the S-protein, was built by postdoctoral researcher Micholas Smith based on early studies of the structure.
“Using Summit, we ranked these compounds based on a set of criteria related to how likely they were to bind to the S-protein spike,” Smith said.
The team published their results at 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,” said Jeremy Smith, director of the lab's Center for Molecular Biophysics.
“Our results don’t mean that we have found a cure or treatment.
“We are very hopeful, though, that 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 this virus.”