Coronavirus 'Most Effective Treatment': World's Fastest Supercomputer Used To Stop COVID-19

The United States has turned to the world's fastest and smartest supercomputer -- an American-built beast created by IBM -- to identify drug compounds that stand a chance of destroying SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2), the virus that causes COVID-19.

The Summit, or OLCF-4, supercomputer housed at the Department of Energy's Oak Ridge National Laboratory (ORNL) in Tennessee was used by ORNL researchers to run thousands of simulations that analyzed which drug compounds might effectively stop SARS-CoV-2 from infecting host cells. It identified 77 small-molecule drug compounds, an achievement ORNL researchers said is a key step toward developing the most effective treatment against this highly-contagious disease.

ORNL researchers have published their findings in the journal ChemRxiv. Summit is currently the fastest supercomputer in the world, and is capable of 200 petaFLOPS. It was developed by IBM for use at ORNL and reduced the time it took to screen for useful drugs from months to just days.

ORNL team member and UT/ORNL CMB postdoctoral Micholas Smith developed a model of the SARS-CoV-2 spike based on research published in January. Using Summit, he simulated how atoms and particles in the viral protein react to different compounds.

He then had Summit run simulations of more than 8,000 compounds capable of binding to the spike protein of the SARS-CoV-2. This bond will limit the virus' ability to spread to host cells. Summit identified 77 of these candidate compounds and ranked them based on how likely they were to bind to the spike.

With this success in hand, the ORNL team will again run simulations on Summit using a more accurate model of the SARS-CoV-2 spike. ORNL said Summit provided the first step in analysis, which is identifying promising compounds. The next step is to conduct experimental studies to prove which compound is the most effective against SARS-CoV-2.

"Our results don't mean that we have found a cure or treatment for the coronavirus," said Jeremy Smith, director of the University of Tennessee/Oak Ridge National Laboratory Center for Molecular Biophysics.

The findings attined using Summit, however, will prove imminently useful in future studies. These studies will be needed to develop the most effective vaccine against COVID-19.

"Only then will we know whether any of them exhibit the characteristics needed to mitigate this virus," said Smith.

Summit is the first supercomputer to reach exaop (a quintillion operations per second) speed, achieving 1.88 exaops during a genomic analysis. It's expected to reach 3.3 exaops using mixed precision calculations. It's also the third most energy efficient in the world with a measured power efficiency of 14.668 gigaFLOPS/watt.

Summit affords users the capability to solve complex tasks in the fields of energy, artificial intelligence, human health and other research areas.