As soon as the COVID-19 pandemic erupted in early 2020, scientists found themselves racing against time to find an antiviral medication that could treat the disease. With billions upon billions of potential drug candidates to sort through, researchers needed a way to dramatically speed their search. The answer, they found, lay in artificial intelligence (AI).
Since the beginning of the pandemic, researchers at the U.S. Department of Energy’s (DOE) Argonne National Laboratory have been using AI to search through a vast number of small molecules to find usable drug candidates. Recently, they have used a new computing hardware to speed the process, reducing searches that might have originally taken years to mere minutes.
To determine whether a small molecule can form the basis of a useful antiviral medication, researchers need to compute how well it binds to different pockets on one of the viral proteins of SARS-CoV-2, which causes COVID-19. “You can kind of think of a viral protein as looking like a wad of chewed-up bubblegum,” said Argonne computational scientist Tom Brettin. “We want to see how well different molecules attach to the different nooks and crannies in the ‘bubblegum.’”