IBM Supercomputer Identifies 77 Compounds That Could Fight Coronavirus


The Summit supercomputer came online several years ago with more computing power than any other non-distributed system. The US Department of Energy announced earlier this month that it would turn the system’s massive computing power toward the COVID-19 pandemic. The machine has been crunching the numbers, and it has now identified 77 chemical compounds that could help stop coronavirus. 

Summit is the most powerful supercomputer on Earth by a wide margin, and it’s also the third most energy-efficient. It uses 10MW of power to keep its 9,216 POWER9 22-core CPUs and 27,648 Nvidia Tesla V100 GPUs humming. It has a theoretical peak performance of over 200 petaflops and has demonstrated 148.6 petaflops in practice while operating at Oak Ridge National Laboratory. 

The target of Summit’s massive computing power is a specific protein on the surface of the virus particle. Like other viruses, SARS-CoV-2 needs to infect cells to make copies of itself, and it does that with the help of the Spike protein. These molecules on the surface of the virus link to angiotensin-converting enzyme 2 (ACE2) receptors on human cells, allowing the virus to inject its genome and hijack cellular machinery. 

Summit has run simulations on more than 8,000 compounds, searching for molecules that could inactivate the virus. Early results from Summit have identified 77 compounds that could bind to the Spike protein, preventing it from binding to human cells. 

The Summit supercomputer covers about as much space as two basketball courts. Credit: Carlos Jones/ORNL, CC BY 2.0

Unfortunately, Summit can’t devise a treatment all by itself. All that processing power is great at simulating molecular interactions, but not ideal for the nuanced process of clinical analysis. All we know right now is these 77 molecules stand a good chance of blocking the Spike protein from attaching to cells. We don’t even know if the compounds Summit has identified are safe for use in humans. 

Medical authorities will need to evaluate the compounds and conduct laboratory testing, which may eventually lead to clinical tests with human subjects. This is just part of our efforts to slow the spread of COVID-19. Work on a vaccine is separate from this. A vaccine could stop infections from taking place at all, but a treatment based on Summit’s work could help alleviate the symptoms of COVID-19 and increase survival rates. Unfortunately, vaccines are much harder to develop.

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