- By:
- Vermaas, Joshua V; Sedova, Ada A; Baker, Matthew B; Boehm, Swen ; Rogers, David M; Larkin, Jeffrey M; Glaser, Jens-Steffen ; Smith, Micholas D; Hernandez Mendoza, Oscar R; Smith, Jeremy C
- Journal Name:
- Computing in Science & Engineering
- Page Number:
- 7-16
- Volume:
- 23
- Issue Number:
- 1
- Publication Date:
- November 9, 2023
- View DOI Listing:
- https://doi.org/10.1109/MCSE.2020.3036540
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.
