Medical research in the cloud and quantum chemistry is accelerating

By using quantum chemistry and high-performance computing (HPC), a consortium of researchers led by Qubit Pharmaceutical were able to reduce the duration of their research. The discovery of chemicals that could lead to new treatments for COVID-19 was achieved in just six months using cloud computing technology.

Thanks to the creation of a digital twin of the virus responsible for COVID-19, researchers have discovered new drug candidates

French researchers used HPC technology from Amazon Web Services (AWS) to isolate two chemical compounds that could slow or stop the spread of COVID-19, and possibly reduce its severity. The discoveries were made by examining the molecular structures of a major ‘protease’, a large molecule responsible for regulating chemical reactions in the virus. With a better understanding of the unique features of the molecular structure, the researchers identified the weak areas of the protease and linked these weaknesses to two new, synthesizable compounds – in other words, to the potentials that new drug.

“Previously, such achievements took years of research,” said Robert Marino, CEO of Qubit Pharmaceuticals, who collaborated with Italian, French and Swiss researchers as well as Enamine, a chemical company, to perform the analysis and synthesis of drug candidates. “Now we’ve been able to make these discoveries in just a few months.” Drug candidates will be evaluated in a preclinical environment, and their effectiveness will be evaluated by regulatory bodies. This discovery paves the way for the development of new treatments against the virus, giving hope to millions of infected patients around the world. Qubit Pharmaceuticals is continuing its research to include COVID-19 variants that have exacerbated the health crisis.

Although the power of cloud computing has already been demonstrated, Robert Marino said it will only increase the impact and ability of massive computing power to isolate new drug candidates and find new treatments in the next five to the next ten years. Most of the scientific community is interested in the development of quantum computing. It is a method of computer processing that uses the variable states of quantum mechanics-the forces within atoms-to store information, rather than using traditional 1s and 0s to store bits.

Despite the fact that quantum computing is in its infancy, the ambition of researchers is to unleash its power to quickly speed up computing tasks. The speed of increase that researchers predict for some applications is insane. For example, a problem that a traditional supercomputer would solve in 10,000 years would, in theory, take a quantum machine just a few minutes. In other words, solving problems impossible with classical computing becomes possible with quantum computing.

According to Robert Marino, the true value of quantum computing for medical research will not be as fast as processing because the level of complexity a quantum computer can handle to solve problems. Biological molecules exist in systems of astonishing complexity, as proteins, sugars, fats, DNA, ribonucleic acid (RNA) and many chemical markers interact, bend, change shape, divide and grow. to each other. Additionally, researchers need to understand the effects of temperature, pressure, salinity, and environmental variables that cause a molecule to change shape and properties. The future of medical research therefore depends on the ability to map all of these factors simultaneously and continue to study them, according to Robert Marino. So far, only quantum computing suggests the power needed to process so much data and cost calculation.

But the discovery of these two potential treatments with COVID-19 relies on an impressive range of high-performance computing systems. Sorbonne University’s Theoretical Chemistry Laboratory produced the original COVID-19 map in May 2020, as infections increased. Thanks to France’s national supercomputer center and AWS services, they were able to perform simulations and model the proteins that make up Coronaviruses.

Other simulations were run in the AWS Cloud supported by funds from special COVID-19 grants awarded by AWS to expedite the search for treatments and cures for the disease. Additionally, the research teams relied on the Amazon Elastic Compute Cloud (Amazon EC2) with NVIDIA GPUs and EC2 On-Demand to browse extensive chemical libraries, indexing potential treatments; The Amazon Elastic File System (Amazon EFS) provided researchers with scalable, encrypted file storage; and Tinker-HP, deployed on AWS, provided high-performance molecular dynamics software. Using these tools, the team was able to explore large libraries of data and evaluate potential treatments that may have previously been omitted due to time and cost.

COVID-19 is just one of the diseases targeted by this HPC computational approach, says Robert Marino. In fact, Qubit also uses its proprietary software with AWS computational and analytical services to find potential cures for cancer and other serious diseases.

Aurore Goutteratel

Leave a Comment