Supercomputing Pipelines Search for Therapeutics Against COVID-19
Josh V. Vermaas, Ada Sedova, Matthew B. Baker, Swen Boehm, David O. Williams Rogers, Jeff Larkin, Jens Gläser, Micholas D. Smith, Óscar Hernández, Jeremy C. Smith · Computing in Science & Engineering · 2020
The urgent search for drugs to combat SARS-CoV-2 has included the use of supercomputers. The use of general-purpose graphical processing units (GPUs), massive parallelism, and new software for high-performance computing (HPC) has allowed researchers to search the vast chemical space of potential drugs faster than ever before. We developed a new drug discovery pipeline using the Summit supercomputer at Oak Ridge National Laboratory to help pioneer this effort, with new platforms that incorporate GPU-accelerated simulation and allow for the virtual screening of billions of potential drug compounds in days compared to weeks or months for their ability to inhibit SARS-COV-2 proteins. This effort will accelerate the process of developing drugs to combat the current COVID-19 pandemic and other diseases.