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Supercomputing Pipelines Search for Therapeutics Against COVID-19.
Josh Vincent Vermaas1, Ada Sedova1, Matthew B Baker1
1Oak Ridge National Laboratory Oak Ridge TN 37830 USA.
Computing in Science & Engineering
|August 8, 2022
Summary
Supercomputers accelerate drug discovery for SARS-CoV-2. New high-performance computing (HPC) platforms screen billions of drug compounds virtually, speeding up the search for COVID-19 treatments.
Area of Science:
- Computational chemistry
- Drug discovery
- Infectious disease research
Background:
- The COVID-19 pandemic necessitates rapid development of antiviral drugs.
- Traditional drug discovery methods are time-consuming and resource-intensive.
- Advancements in high-performance computing (HPC) offer potential to accelerate drug screening.
Purpose of the Study:
- To develop and implement a novel drug discovery pipeline utilizing supercomputing resources.
- To leverage GPU-accelerated simulations for rapid virtual screening of potential drug candidates against SARS-CoV-2.
- To significantly reduce the time required for identifying compounds with inhibitory activity against SARS-CoV-2 proteins.
Main Methods:
- Development of a drug discovery pipeline incorporating GPU-accelerated simulations.
- Utilizing the Summit supercomputer at Oak Ridge National Laboratory for high-performance computing.
- Virtual screening of billions of chemical compounds against SARS-CoV-2 targets.
Main Results:
- Demonstrated the capability to screen billions of potential drug compounds in days.
- Achieved a significant acceleration in the drug discovery process compared to conventional methods.
- Identified potential drug candidates for inhibiting SARS-CoV-2 proteins.
Conclusions:
- Supercomputer-driven drug discovery pipelines can dramatically expedite the identification of antiviral agents.
- GPU-accelerated HPC platforms are crucial for tackling urgent global health challenges like COVID-19.
- This approach holds promise for accelerating the development of treatments for current and future infectious diseases.
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