Natural Compounds, Identified via HPC, Move Forward in COVID-19 Therapeutic Testing

By Oliver Peckham

December 2, 2020

Nearly six months ago, HPCwire reported on efforts by researchers at the University of Alabama in Huntsville (UAH) to identify natural compounds that could be useful in the fight against COVID-19. At the time, the researchers – led by Jerome Baudry, a molecular biophysicist at UAH – managed to identify over a hundred natural compounds (or close derivatives) with promising characteristics. Now, the UAH researchers have provided a major update: a subset of those compounds are now undergoing experimental testing.

Back in June, the researchers assessed 50,000 natural products to see how they interacted with key proteins on SARS-CoV-2. To do this, they leveraged supercomputing power – specifically, Sentinel, a Microsoft Azure-accessible Cray XC50 supercomputer with around 2,000 cores, with access provided via HPE.

After running through those 50,000 compounds, the researchers identified “125 natural products or close derivatives across plants, fungi, the sea and microbes” that possess chemical elements which bind to key proteins on the novel coronavirus, including compounds found in traditional medicines from around the world.

Now, 35 of those 125 compounds have progressed past the computational analysis stage. Those 35 compounds – as-yet unenumerated – are now undergoing first-batch testing at the University of Tennessee Health Science Center’s Regional Biocontainment Laboratory (UTHSC RBL). 

The lab is testing the candidate compounds for their ability to either kill the virus or prevent the virus from infection cells – the next stage in the compounds’ pathway to potentially becoming viable pharmaceuticals. “They use live virus infections of living cells grown in the equivalent of Petri dishes,” Baudry said. “The chemicals that will have a good profile can then be tested in animal models using mice.”

The news on the compounds comes amid a flurry of promising results from phase three vaccine trials. Baudry clarified, however, that the vaccine news does not eliminate the need for effective therapeutics.

“There is very good news on vaccine developments, and it is great, but it is important that we continue working on other pharmaceuticals,” Baudry said. “It’s a bit like for the flu, where there are vaccines and there are pharmaceuticals, and they work together, not against each other. And what we learned here will be priceless to respond to other similar crises, if and when they show up in the future.”

“As terrible as this COVID-19 crisis is,” he continued, “how we all came together in research has been incredible. In my nearly 25 years of performing and leading scientific research, I have never experienced anything like that.”

Baudry’s team was recently awarded a 2020 Hyperion HPC Innovation Excellence Award for their important work.

Subscribe to HPCwire's Weekly Update!

Be the most informed person in the room! Stay ahead of the tech trends with industry updates delivered to you every week!

HPC User Forum: Sustainability at TACC Points to Software

October 3, 2023

Recently, Dan Stanzione, Executive Director, TACC and Associate Vice President for Research, UT-Austin, gave a presentation on HPC sustainability at the Fall 2023 HPC Users Forum. The complete set of slides is available Read more…

Google’s Controversial AI Chip Paper Under Scrutiny Again 

October 3, 2023

A controversial research paper by Google that claimed the superiority of AI techniques in creating chips is under the microscope for the authenticity of its claims. Science publication Nature is investigating Google's c Read more…

Rust Busting: IBM and Boeing Battle Corrosion with Simulations on Quantum Computer

October 3, 2023

The steady research into developing real-world applications for quantum computing is piling up interesting use cases. Today, IBM reported on work with Boeing to simulate corrosion processes to improve composites used in Read more…

Nvidia Delivering New Options for MLPerf and HPC Performance

September 28, 2023

As HPCwire reported recently, the latest MLperf benchmarks are out. Not unsurprisingly, Nvidia was the leader across many categories. The HGX H100 GPU systems, which contain eight H100 GPUs, delivered the highest throughput on every MLPerf inference test in this round. Read more…

Hakeem Oluseyi Explores His Unlikely Journey from the Street to the Stars in SC23 Keynote

September 28, 2023

Defying the odds In the heart of one of the toughest neighborhoods in the country, young Hakeem Oluseyi’s world was a confined space, but his imagination soared to the stars. While other kids roamed the streets, he Read more…

AWS Solution Channel

Shutterstock 2338659951

VorTech Derisks Innovative Technology to Aid Global Water Sustainability Challenges Using Cloud-Native Simulations on AWS

Overview

No more than 1 percent of the world’s water is readily available fresh water, according to the US Geological Survey. Read more…

QCT Solution Channel

QCT and Intel Codeveloped QCT DevCloud Program to Jumpstart HPC and AI Development

Organizations and developers face a variety of issues in developing and testing HPC and AI applications. Challenges they face can range from simply having access to a wide variety of hardware, frameworks, and toolkits to time spent on installation, development, testing, and troubleshooting which can lead to increases in cost. Read more…

Nvidia Takes Another Shot at Trying to Get AI to Mobile Devices

September 28, 2023

Nvidia takes another shot at trying to get to mobile devices Long before the current situation of Nvidia's GPUs holding AI hostage, the company tried to put its chips in mobile devices but failed. The Tegra mobile chi Read more…

Shutterstock 1927423355

Google’s Controversial AI Chip Paper Under Scrutiny Again 

October 3, 2023

A controversial research paper by Google that claimed the superiority of AI techniques in creating chips is under the microscope for the authenticity of its cla Read more…

Rust Busting: IBM and Boeing Battle Corrosion with Simulations on Quantum Computer

October 3, 2023

The steady research into developing real-world applications for quantum computing is piling up interesting use cases. Today, IBM reported on work with Boeing to Read more…

Nvidia Delivering New Options for MLPerf and HPC Performance

September 28, 2023

As HPCwire reported recently, the latest MLperf benchmarks are out. Not unsurprisingly, Nvidia was the leader across many categories. The HGX H100 GPU systems, which contain eight H100 GPUs, delivered the highest throughput on every MLPerf inference test in this round. Read more…

IonQ Announces 2 New Quantum Systems; Suggests Quantum Advantage is Nearing

September 27, 2023

It’s been a busy week for IonQ, the quantum computing start-up focused on developing trapped-ion-based systems. At the Quantum World Congress today, the compa Read more…

Rethinking ‘Open’ for AI

September 27, 2023

What does “open” mean in the context of AI? Must we accept hidden layers? Do copyrights and patents still hold sway? And do consumers have the right to opt Read more…

Aurora Image

Leveraging Machine Learning in Dark Matter Research for the Aurora Exascale System 

September 25, 2023

Scientists have unlocked many secrets about particle interactions at atomic and subatomic levels. However, one mystery that has eluded researchers is dark matte Read more…

Watsonx Brings AI Visibility to Banking Systems

September 21, 2023

A new set of AI-based code conversion tools is available with IBM watsonx. Before introducing the new "watsonx," let's talk about the previous generation Watson Read more…

Intel’s Gelsinger Lays Out Vision and Map at Innovation 2023 Conference

September 20, 2023

Intel’s sprawling, optimistic vision for the future was on full display yesterday in CEO Pat Gelsinger’s opening keynote at the Intel Innovation 2023 confer Read more…

CORNELL I-WAY DEMONSTRATION PITS PARASITE AGAINST VICTIM

October 6, 1995

Ithaca, NY --Visitors to this year's Supercomputing '95 (SC'95) conference will witness a life-and-death struggle between parasite and victim, using virtual Read more…

SGI POWERS VIRTUAL OPERATING ROOM USED IN SURGEON TRAINING

October 6, 1995

Surgery simulations to date have largely been created through the development of dedicated applications requiring considerable programming and computer graphi Read more…

U.S. Will Relax Export Restrictions on Supercomputers

October 6, 1995

New York, NY -- U.S. President Bill Clinton has announced that he will definitely relax restrictions on exports of high-performance computers, giving a boost Read more…

Dutch HPC Center Will Have 20 GFlop, 76-Node SP2 Online by 1996

October 6, 1995

Amsterdam, the Netherlands -- SARA, (Stichting Academisch Rekencentrum Amsterdam), Academic Computing Services of Amsterdam recently announced that it has pur Read more…

Cray Delivers J916 Compact Supercomputer to Solvay Chemical

October 6, 1995

Eagan, Minn. -- Cray Research Inc. has delivered a Cray J916 low-cost compact supercomputer and Cray's UniChem client/server computational chemistry software Read more…

NEC Laboratory Reviews First Year of Cooperative Projects

October 6, 1995

Sankt Augustin, Germany -- NEC C&C (Computers and Communication) Research Laboratory at the GMD Technopark has wrapped up its first year of operation. Read more…

Sun and Sybase Say SQL Server 11 Benchmarks at 4544.60 tpmC

October 6, 1995

Mountain View, Calif. -- Sun Microsystems, Inc. and Sybase, Inc. recently announced the first benchmark results for SQL Server 11. The result represents a n Read more…

New Study Says Parallel Processing Market Will Reach $14B in 1999

October 6, 1995

Mountain View, Calif. -- A study by the Palo Alto Management Group (PAMG) indicates the market for parallel processing systems will increase at more than 4 Read more…

Leading Solution Providers

Contributors

CORNELL I-WAY DEMONSTRATION PITS PARASITE AGAINST VICTIM

October 6, 1995

Ithaca, NY --Visitors to this year's Supercomputing '95 (SC'95) conference will witness a life-and-death struggle between parasite and victim, using virtual Read more…

SGI POWERS VIRTUAL OPERATING ROOM USED IN SURGEON TRAINING

October 6, 1995

Surgery simulations to date have largely been created through the development of dedicated applications requiring considerable programming and computer graphi Read more…

U.S. Will Relax Export Restrictions on Supercomputers

October 6, 1995

New York, NY -- U.S. President Bill Clinton has announced that he will definitely relax restrictions on exports of high-performance computers, giving a boost Read more…

Dutch HPC Center Will Have 20 GFlop, 76-Node SP2 Online by 1996

October 6, 1995

Amsterdam, the Netherlands -- SARA, (Stichting Academisch Rekencentrum Amsterdam), Academic Computing Services of Amsterdam recently announced that it has pur Read more…

Cray Delivers J916 Compact Supercomputer to Solvay Chemical

October 6, 1995

Eagan, Minn. -- Cray Research Inc. has delivered a Cray J916 low-cost compact supercomputer and Cray's UniChem client/server computational chemistry software Read more…

NEC Laboratory Reviews First Year of Cooperative Projects

October 6, 1995

Sankt Augustin, Germany -- NEC C&C (Computers and Communication) Research Laboratory at the GMD Technopark has wrapped up its first year of operation. Read more…

Sun and Sybase Say SQL Server 11 Benchmarks at 4544.60 tpmC

October 6, 1995

Mountain View, Calif. -- Sun Microsystems, Inc. and Sybase, Inc. recently announced the first benchmark results for SQL Server 11. The result represents a n Read more…

New Study Says Parallel Processing Market Will Reach $14B in 1999

October 6, 1995

Mountain View, Calif. -- A study by the Palo Alto Management Group (PAMG) indicates the market for parallel processing systems will increase at more than 4 Read more…

ISC 2023 Booth Videos

Cornelis Networks @ ISC23
Dell Technologies @ ISC23
Intel @ ISC23
Lenovo @ ISC23
Microsoft @ ISC23
ISC23 Playlist
  • arrow
  • Click Here for More Headlines
  • arrow
HPCwire