Supercomputing Pipelines Search for Therapeutics Against COVID-19

Comput Sci Eng. 2020 Nov 6;23(1):7-16. doi: 10.1109/MCSE.2020.3036540. eCollection 2021 Jan.

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.

Grants and funding

This work was supported by the Laboratory Directed Research and Development Program at Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the U.S. Department of Energy (DOE) under Contract DE-AC05-00OR22725.