Supercomputing pipelines search for therapeutics against covid-19

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Abstract

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.

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Vermaas, J. V., Sedova, A., Baker, M. B., Boehm, S., Rogers, D. M., Larkin, J., … Smith, J. C. (2021). Supercomputing pipelines search for therapeutics against covid-19. Computing in Science and Engineering, 23(1), 7–16. https://doi.org/10.1109/MCSE.2020.3036540

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