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Updated: Jun 11, 2026

Multi-target Parallel Processing Approach for Gene-to-structure Determination of the Influenza Polymerase PB2 Subunit

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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

This summary is machine-generated.

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.

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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.