In February 2020, as the novel coronavirus was spreading, research facilities all across the country began rapidly transitioning their daily workloads to address the urgent demands of a global pandemic. Traditional drug discovery methods take more than ten years and over one billion dollars to develop a treatment, and many candidates fail in clinical trials. COVID-19 demanded a much faster and more efficient response. With that goal in mind, Oak Ridge National Laboratory (ORNL) in Tennessee, Google, and others became founding members of the COVID-19 High Performance Computing (HPC) Consortium, an international alliance of leading tech companies, governmental agencies, and scientific research institutions that agreed to collaborate on harnessing technology to advance innovative solutions to the disease.
For ORNL researchers like David Rogers and Jens Glaser that meant they were suddenly reassigned to a new multidisciplinary team called the COVID-19 Computational Drug Discovery Collaborative. Glaser says that “we saw the impact of COVID-19 on our daily lives and embraced the opportunity to contribute.” Computational scientists by training, Rogers and Glaser started working alongside colleagues from biology, biophysics, and materials science on developing a more efficient pipeline to accelerate the discovery of COVID-19 treatments. By virtually screening huge numbers of potential chemical compounds, the team aimed to narrow down a universe of possible drug therapies into a smaller number of viable options and share that information with experimentalists to consider testing in a wet lab.
In addition to their highly trained researchers in complementary fields, ORNL had a major advantage in pursuing this project: the IBM AC922 Summit supercomputer, housed at the Oak Ridge Leadership Computing Facility at ORNL, is the fastest supercomputer in the nation, with over 27,000 GPUs, 2M cores, and over 2.8M gigabytes of memory. ORNL biophysicist Josh Vermaas, now an assistant professor at Michigan State University, says, “the COVID-crisis has been anything but orderly, so the HPC Consortium was a focusing event to reprioritize the science that Summit would be tackling over the short term.”