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DOE OSTI · 1771888

Supercomputing Pipelines Search for Therapeutics Against COVID-19

Vermaas, Josh Vincent·Sedova, Ada·Baker, Matthew B.·Boehm, Swen·Rogers, David M.·Larkin, Jeff·Glaser, Jens·Smith, Micholas D.·Hernandez, Oscar·Smith, Jeremy C.
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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. Here, this effort will accelerate the process of developing drugs to combat the current COVID-19 pandemic and other diseases.

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60 APPLIED LIFE SCIENCES97 MATHEMATICS AND COMPUTING

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BibTeXRIS

Vermaas, Josh Vincent, Sedova, Ada, Baker, Matthew B., Boehm, Swen, Rogers, David M., Larkin, Jeff, Glaser, Jens, Smith, Micholas D., Hernandez, Oscar, Smith, Jeremy C.. 2020-11-06. Supercomputing Pipelines Search for Therapeutics Against COVID-19. https://doi.org/10.1109/mcse.2020.3036540

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