SDSC Researchers Develop Potential COVID-19 Protease Inhibitors

April 16, 2020

April 16, 2020 — San Diego Supercomputer Center (SDSC) researchers Valentina Kouznetsova and Igor Tsigelny recently created a pharmacophore model and conducted data mining of the conformational database of FDA-approved drugs that identifies 64 compounds as potential inhibitors of the COVID-19 protease. Among the selected compounds are two HIV protease inhibitors, two hepatitis C protease inhibitors, and three drugs that have already shown positive results in testing with COVID-19.

This image illustrates azithromycin in the pharmacophore model of a potential protease inhibitor. The model contains nine functional centers: two donors, two acceptors, one donor/acceptor center, and three hydrophobic centers. Image courtesy of V. Kouznetsova, I. Tsigelny, D. Huang, San Diego Supercomputer Center/UC San Diego.

The conformations of these compounds underwent three-dimensional fingerprint similarity clusterization. The researchers also conducted docking of possible conformers of these drugs to the binding pocket of protease and then conducted the same docking of random compounds.

“This cocktail of inhibitors could help save thousands of lives,” said Tsigelny. “We have now published our findings with Chemrxiv so that we can move on with proper testing that would next allow this concept to be utilized during the current pandemic crisis.”

“There are several lines of defense when a virus like this attacks the organism and one of them is the siege of the fortress of the cell with a virus – there are inhibitors and antibodies that prevent COVID-19 to bind a receptor ACE2 to infuse to the human cell,” explained Kouznetsova. “To help visualize this, it is as if people on the fortress moor are throwing cobblestones and pouring hot tar on the heads of enemies. The second line of defense is when the enemies arrive and hand-to-hand combat begins. This latter line is what protease inhibitors do – they don’t allow the virus to produce needed viral proteins for a further attack.”

Tsigelny further explained that the main point of this study is elucidation of FDA-approved drugs that can be immediately tried and used on patients – and avenue supported by other COVID-19 research.

“The possibility that existing drugs could be useful immediately for countering this infection is a very important topic,” said Roberto Burioni, a professor of microbiology and virology at Milan’s Vita-Salute San Raffaele University and author of the recently released Virus: The Great Challenge: From Coronavirus to the Plague: How Science Can Save Mankind. “To fight an epidemic you need speed and strategy. The later the reaction, the more likely the defeat.”

In addition to their positions at SDSC, Tsigelny, and Kouznetsova are also affiliated with UC San Diego’s Moores Cancer Center. Tsigelny is also affiliated with the UC San Diego Department of Neurosciences and CureMatch, Inc. High school student David Huang, a participant in SDSC’s Research Experience for High School Students (REHS) program, conducted the computational docking.

About SDSC

As an Organized Unit of the University of California San Diego, SDSC is considered a leader in data-intensive computing and cyberinfrastructure, providing resources, services, and expertise to the national research community, including industry and academia. Cyberinfrastructure refers to an accessible, integrated network of computer-based resources and expertise, focused on accelerating scientific inquiry and discovery. SDSC supports hundreds of multidisciplinary programs spanning a wide variety of domains, from earth sciences and biology to astrophysics, bioinformatics, and health IT. SDSC’s petascale Comet supercomputer is a key resource within the National Science Foundation’s XSEDE (Extreme Science and Engineering Discovery Environment) program.

About CureMatch

Tsigelny, along with his work at UC San Diego, is the Chief Science Officer and co-founder of CureMatch, Inc., a company which provides decision support for doctors in personalized cancer medicine. With 4.5 million possibilities to combine around 300 FDA-approved cancer drugs, CureMatch targets multiple cancer mutations at the same time and determines the best combination treatment for each patient. The company also intends to propose new treatments for coronavirus patients.


Source: Kimberly Mann Bruch, The University of California San Diego

Subscribe to HPCwire's Weekly Update!

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

GigaIO Gets $14.7M in Series B Funding to Expand Its Composable Fabric Technology to Customers

September 16, 2021

Just before the COVID-19 pandemic began in March 2020, GigaIO introduced its Universal Composable Fabric technology, which allows enterprises to bring together any HPC and AI resources and integrate them with networking, Read more…

What’s New in HPC Research: Solar Power, ExaWorks, Optane & More

September 16, 2021

In this regular feature, HPCwire highlights newly published research in the high-performance computing community and related domains. From parallel programming to exascale to quantum computing, the details are here. Read more…

Cerebras Brings Its Wafer-Scale Engine AI System to the Cloud

September 16, 2021

Five months ago, when Cerebras Systems debuted its second-generation wafer-scale silicon system (CS-2), co-founder and CEO Andrew Feldman hinted of the company’s coming cloud plans, and now those plans have come to fruition. Today, Cerebras and Cirrascale Cloud Services are launching... Read more…

AI Hardware Summit: Panel on Memory Looks Forward

September 15, 2021

What will system memory look like in five years? Good question. While Monday's panel, Designing AI Super-Chips at the Speed of Memory, at the AI Hardware Summit, tackled several topics, the panelists also took a brief glimpse into the future. Unlike compute, storage and networking, which... Read more…

ECMWF Opens Bologna Datacenter in Preparation for Atos Supercomputer

September 14, 2021

In January 2020, the European Centre for Medium-Range Weather Forecasts (ECMWF) – a juggernaut in the weather forecasting scene – signed a four-year, $89-million contract with European tech firm Atos to quintuple its supercomputing capacity. With the deal approaching the two-year mark, ECMWF... Read more…

AWS Solution Channel

Supporting Climate Model Simulations to Accelerate Climate Science

The Amazon Sustainability Data Initiative (ASDI), AWS is donating cloud resources, technical support, and access to scalable infrastructure and fast networking providing high performance computing (HPC) solutions to support simulations of near-term climate using the National Center for Atmospheric Research (NCAR) Community Earth System Model Version 2 (CESM2) and its Whole Atmosphere Community Climate Model (WACCM). Read more…

Quantum Computer Market Headed to $830M in 2024

September 13, 2021

What is one to make of the quantum computing market? Energized (lots of funding) but still chaotic and advancing in unpredictable ways (e.g. competing qubit technologies), the quantum computing landscape is transforming Read more…

Cerebras Brings Its Wafer-Scale Engine AI System to the Cloud

September 16, 2021

Five months ago, when Cerebras Systems debuted its second-generation wafer-scale silicon system (CS-2), co-founder and CEO Andrew Feldman hinted of the company’s coming cloud plans, and now those plans have come to fruition. Today, Cerebras and Cirrascale Cloud Services are launching... Read more…

AI Hardware Summit: Panel on Memory Looks Forward

September 15, 2021

What will system memory look like in five years? Good question. While Monday's panel, Designing AI Super-Chips at the Speed of Memory, at the AI Hardware Summit, tackled several topics, the panelists also took a brief glimpse into the future. Unlike compute, storage and networking, which... Read more…

ECMWF Opens Bologna Datacenter in Preparation for Atos Supercomputer

September 14, 2021

In January 2020, the European Centre for Medium-Range Weather Forecasts (ECMWF) – a juggernaut in the weather forecasting scene – signed a four-year, $89-million contract with European tech firm Atos to quintuple its supercomputing capacity. With the deal approaching the two-year mark, ECMWF... Read more…

Quantum Computer Market Headed to $830M in 2024

September 13, 2021

What is one to make of the quantum computing market? Energized (lots of funding) but still chaotic and advancing in unpredictable ways (e.g. competing qubit tec Read more…

Amazon, NCAR, SilverLining Team for Unprecedented Cloud Climate Simulations

September 10, 2021

Earth’s climate is, to put it mildly, not in a good place. In the wake of a damning report from the Intergovernmental Panel on Climate Change (IPCC), scientis Read more…

After Roadblocks and Renewals, EuroHPC Targets a Bigger, Quantum Future

September 9, 2021

The EuroHPC Joint Undertaking (JU) was formalized in 2018, beginning a new era of European supercomputing that began to bear fruit this year with the launch of several of the first EuroHPC systems. The undertaking, however, has not been without its speed bumps, and the Union faces an uphill... Read more…

How Argonne Is Preparing for Exascale in 2022

September 8, 2021

Additional details came to light on Argonne National Laboratory’s preparation for the 2022 Aurora exascale-class supercomputer, during the HPC User Forum, held virtually this week on account of pandemic. Exascale Computing Project director Doug Kothe reviewed some of the 'early exascale hardware' at Argonne, Oak Ridge and NERSC (Perlmutter), while Ti Leggett, Deputy Project Director & Deputy Director... Read more…

IBM Introduces its First Power10-based Server, the Power E1080; Targets Hybrid Cloud

September 8, 2021

IBM today introduced the Power E1080 server, its first system powered by a Power10 IBM microprocessor. The new system reinforces IBM’s emphasis on hybrid cloud markets and the new chip beefs up its inference capabilities. IBM – like other CPU makers – is hoping to make inferencing a core capability... Read more…

Ahead of ‘Dojo,’ Tesla Reveals Its Massive Precursor Supercomputer

June 22, 2021

In spring 2019, Tesla made cryptic reference to a project called Dojo, a “super-powerful training computer” for video data processing. Then, in summer 2020, Tesla CEO Elon Musk tweeted: “Tesla is developing a [neural network] training computer called Dojo to process truly vast amounts of video data. It’s a beast! … A truly useful exaflop at de facto FP32.” Read more…

Berkeley Lab Debuts Perlmutter, World’s Fastest AI Supercomputer

May 27, 2021

A ribbon-cutting ceremony held virtually at Berkeley Lab's National Energy Research Scientific Computing Center (NERSC) today marked the official launch of Perlmutter – aka NERSC-9 – the GPU-accelerated supercomputer built by HPE in partnership with Nvidia and AMD. Read more…

Google Launches TPU v4 AI Chips

May 20, 2021

Google CEO Sundar Pichai spoke for only one minute and 42 seconds about the company’s latest TPU v4 Tensor Processing Units during his keynote at the Google I Read more…

Esperanto, Silicon in Hand, Champions the Efficiency of Its 1,092-Core RISC-V Chip

August 27, 2021

Esperanto Technologies made waves last December when it announced ET-SoC-1, a new RISC-V-based chip aimed at machine learning that packed nearly 1,100 cores onto a package small enough to fit six times over on a single PCIe card. Now, Esperanto is back, silicon in-hand and taking aim... Read more…

Enter Dojo: Tesla Reveals Design for Modular Supercomputer & D1 Chip

August 20, 2021

Two months ago, Tesla revealed a massive GPU cluster that it said was “roughly the number five supercomputer in the world,” and which was just a precursor to Tesla’s real supercomputing moonshot: the long-rumored, little-detailed Dojo system. “We’ve been scaling our neural network training compute dramatically over the last few years,” said Milan Kovac, Tesla’s director of autopilot engineering. Read more…

CentOS Replacement Rocky Linux Is Now in GA and Under Independent Control

June 21, 2021

The Rocky Enterprise Software Foundation (RESF) is announcing the general availability of Rocky Linux, release 8.4, designed as a drop-in replacement for the soon-to-be discontinued CentOS. The GA release is launching six-and-a-half months after Red Hat deprecated its support for the widely popular, free CentOS server operating system. The Rocky Linux development effort... Read more…

Intel Completes LLVM Adoption; Will End Updates to Classic C/C++ Compilers in Future

August 10, 2021

Intel reported in a blog this week that its adoption of the open source LLVM architecture for Intel’s C/C++ compiler is complete. The transition is part of In Read more…

Iran Gains HPC Capabilities with Launch of ‘Simorgh’ Supercomputer

May 18, 2021

Iran is said to be developing domestic supercomputing technology to advance the processing of scientific, economic, political and military data, and to strengthen the nation’s position in the age of AI and big data. On Sunday, Iran unveiled the Simorgh supercomputer, which will deliver.... Read more…

Leading Solution Providers

Contributors

AMD-Xilinx Deal Gains UK, EU Approvals — China’s Decision Still Pending

July 1, 2021

AMD’s planned acquisition of FPGA maker Xilinx is now in the hands of Chinese regulators after needed antitrust approvals for the $35 billion deal were receiv Read more…

Hot Chips: Here Come the DPUs and IPUs from Arm, Nvidia and Intel

August 25, 2021

The emergence of data processing units (DPU) and infrastructure processing units (IPU) as potentially important pieces in cloud and datacenter architectures was Read more…

10nm, 7nm, 5nm…. Should the Chip Nanometer Metric Be Replaced?

June 1, 2020

The biggest cool factor in server chips is the nanometer. AMD beating Intel to a CPU built on a 7nm process node* – with 5nm and 3nm on the way – has been i Read more…

Julia Update: Adoption Keeps Climbing; Is It a Python Challenger?

January 13, 2021

The rapid adoption of Julia, the open source, high level programing language with roots at MIT, shows no sign of slowing according to data from Julialang.org. I Read more…

HPE Wins $2B GreenLake HPC-as-a-Service Deal with NSA

September 1, 2021

In the heated, oft-contentious, government IT space, HPE has won a massive $2 billion contract to provide HPC and AI services to the United States’ National Security Agency (NSA). Following on the heels of the now-canceled $10 billion JEDI contract (reissued as JWCC) and a $10 billion... Read more…

Intel Launches 10nm ‘Ice Lake’ Datacenter CPU with Up to 40 Cores

April 6, 2021

The wait is over. Today Intel officially launched its 10nm datacenter CPU, the third-generation Intel Xeon Scalable processor, codenamed Ice Lake. With up to 40 Read more…

Quantum Roundup: IBM, Rigetti, Phasecraft, Oxford QC, China, and More

July 13, 2021

IBM yesterday announced a proof for a quantum ML algorithm. A week ago, it unveiled a new topology for its quantum processors. Last Friday, the Technical Univer Read more…

Frontier to Meet 20MW Exascale Power Target Set by DARPA in 2008

July 14, 2021

After more than a decade of planning, the United States’ first exascale computer, Frontier, is set to arrive at Oak Ridge National Laboratory (ORNL) later this year. Crossing this “1,000x” horizon required overcoming four major challenges: power demand, reliability, extreme parallelism and data movement. Read more…

  • arrow
  • Click Here for More Headlines
  • arrow
HPCwire