The Exscalate4CoV project is supported by Eni’s HPC5.
by
Chris Dalby
15 September 2020
6 min read
by
Chris Dalby
15 September 2020
6 min read
Humanity has an innate desire to understand the world around it and, where possible, adapt nature to benefit humankind. When anthropologists first entered the cave of Lascaux in France in the 1940s, they immediately understood the ancient paintings they saw. Thousands of years earlier, their ancestors had modelled the movements of the animals they needed to survive.
The basic human need to understand, model and copy nature became one of the foundational drivers of scientific discovery. When Leonardo da Vinci drew the Vitruvian Man in the 15th century, seeking to accurately represent the proportions of the human body, he did so to try and comprehend the nature of the body's physical workings.
Understanding nature through molecular modelling has that same intention. With the discovery ofchemical structure, scientists provided models of the first molecules. In 1865, at the Royal Institution in London, German organic chemist August Wilhelm von Hofmann displayed the first molecular models of methane, ethane and methyl chloride, assigning a system of colours to specific elements which remains in use today.
Arguably the most famous example of such modelling came in 1953 when Francis Crick and James Watson presented the first 3D model of DNA. They did not achieve this in isolation, adding to the work of peers such as Rosalind Franklin and Maurice Wilkins.
And it is this spirit of collaboration —building on the discoveries and attempts to understand nature that came before— that has brought molecular modelling into the modern age. Specifically, molecular modelling is now seen as a potential toolin the fight against COVID-19.
Exscalate4CoV, a new consortium of 18 universities, research centers and private corporations across Europe, was created to find a cure to COVID-19 through molecular modelling.
Exscalate4CoV has been supported by the EU's Horizon 2020 programme for research and innovation. At the time of its launch, Thierry Breton, European Commissioner for the Internal Market, described the project as demonstrating “the value of true pan-European cooperation by joining the best capacities Europe has to offer in the fields of biomedical science and high-performance computing… to fight the coronavirus."
At the core of this initiative is the most powerful industrial high-performance computer (HPC) in the world—Eni's HPC5, which has a computing power of over 50 petaflops. HPC5 is carrying out an advanced simulation on molecular dynamic results from studying coronavirus proteins and a database of approximately 70,000 known drugs to see if any of them they could potentially block the virus' activity.
Eni's HPC-5 Supercomputer
It might seem unconventional for a global energy company like Eni to lend so much computing power to such an ambitious endeavour in the healthcare industry. When HPC5 was first unveiled in February 2020, there were any number of ideas presented to Eni about how its prodigious processing power could be used.
For Alberto Delbianco, Eni's SVP for Downstream R&D who oversees the Green Data Center housing the HPC-5, the project made perfect sense.
“The Exscalate4CoV project was the first and most clearly outlined request that came to Eni,“ says Delbianco. “We contribute to the project in partnership with Cineca, a non-profit research consortium that involves the collaboration of universities, national research centers and the Italian Ministry of Education, University and Research.”
And while Eni's participation is part of a larger European initiative to create treatment solutions for the coronavirus, the results will be made widely available. “It is Eni's concern that the results of the research will be spread as widely as possible, and the nature of the project offers this possibility," explains Delbianco.
Results did not take long. Shortly after the HPC5 supercomputer began simulating the behaviour of known proteins of COVID-19, a potential treatment emerged. In June 2020, the Exscalate4CoV team announced that Raloxifene, a generic drug primarily used to treat osteoporosis, might help treat COVID-19 in patients with mild symptomatic infections. According to the team, the drug had shown it might be effective “in blocking the replication of the virus in cells, and could thus hold up the progression of the disease."
By June 2020, HPC5 and other three supercomputers working on the project had conducted molecular modelling tests on more than 400,000 molecules, covering both man-made drugs and natural products. In the next phase, HPC5 will continue testing existing molecules, but will also try to find specific novel molecules that could provide additional options to combat COVID-19.
The Raloxifene molecule
It is Eni's concern that the results of the research will be spread as widely as possible, and the nature of the project offers this possibility.
Francesco Figerio, Eni's project manager for the Exscalate4CoV project and a molecular modelling expert,within his team, was able to make a quick transition to the understanding of this healthcare challenge. “For over thirty years with Eni, I have covered many topics in materials modelling —from protein engineering, photovoltaic technology, detergents and lubricants activity, and enhanced oil recovery with organic polymers and smart water formulations. All this could also be applied to the Exscalate simulation scheme of viral proteins," he says.
The first screening of a database of known drugs produced a wide range of potential molecular targets blocking viral activity within the simulation. All these molecules were and are being tested for activity and tolerability.
“Among them, Raloxifene is the first best result evidenced by the ongoing multistage testingprocess," says Figerio. The European Medicines Agency is now due to study the results of Exscalate4CoV and then begin clinical assessments for Raloxifene for potential use against COVID-19. Eni and the Exscalate4CoV consortium believe this will only be the first of a range of treatment solutions identified with molecular modelling.
This website uses cookies to show you adverts and offer you services customised according to the preferences you have shown while browsing online. For further information please refer to our cookie policy.
THIS WEBSITE (AND THE INFORMATION CONTAINED HEREIN) DOES NOT CONTAIN OR CONSTITUTE AN OFFER OF SECURITIES FOR SALE, OR SOLICITATION OF AN OFFER TO PURCHASE SECURITIES OR IS NOT FOR RELEASE, PUBLICATION OR DISTRIBUTION, DIRECTLY OR INDIRECTLY, IN OR INTO THE UNITED STATES (INCLUDING ITS TERRITORIES AND POSSESSIONS, ANY STATE OF THE UNITED STATES AND THE DISTRICT OF COLUMBIA) OR FOR THE ACCOUNT OR BENEFIT OF ANY U.S. PERSON AS THAT TERM IS DEFINED IN THE SECURITIES ACT (A "U.S. PERSON"), AUSTRALIA, CANADA, JAPAN OR SOUTH AFRICA OR ANY OTHER JURISDICTION WHERE SUCH AN OFFER OR SOLICITATION WOULD REQUIRE THE APPROVAL OF LOCAL AUTHORITIES OR OTHERWISE BE UNLAWFUL (THE "OTHER COUNTRIES"). THE SECURITIES REFERRED TO HEREIN HAVE NOT BEEN AND WILL NOT BE REGISTERED UNDER THE U.S. SECURITIES ACT OF 1933, AS AMENDED (THE "SECURITIES ACT"), OR PURSUANT TO THE CORRESPONDING REGULATIONS IN FORCE IN AUSTRALIA, CANADA, JAPAN, SOUTH AFRICA OR THE “OTHER COUNTRIES” AND MAY NOT BE OFFERED OR SOLD IN THE UNITED STATES OR TO A U.S. PERSON UNLESS THE SECURITIES ARE REGISTERED UNDER THE SECURITIES ACT, OR AN EXEMPTION FROM THE REGISTRATION REQUIREMENTS OF THE SECURITIES ACT IS AVAILABLE. NO PUBLIC OFFERING OF SUCH SECURITIES IS INTENDED TO BE MADE IN THE UNITED STATES, AUSTRALIA, CANADA, JAPAN OR IN THE “OTHER COUNTRIES.”
In any Member State of the European Economic Area ("EEA"), the information contained in this website is only directed at and may only be communicated to persons who are "qualified investors" ("Qualified Investors") within the meaning of Article 2(e) of Regulation (EU) 2017/1129 (the "Prospectus Regulation").
The information to which this website gives access is directed only at persons (i) who are persons falling within Article 49(2)(a) to (d) ("high net worth companies, unincorporated associations etc.") of the Financial Services and Markets Act 2000 (Financial Promotion) Order 2005 (the "Order") or (ii) who have professional experience in matters relating to investments falling within Article 19(5) of the Order or (iii) to whom it may otherwise lawfully be communicated (all such persons together being referred to as "relevant persons"). Any investment or investment activity to which this communication relates is only available to relevant persons and will be engaged in only with relevant persons, or in the EEA, with Qualified Investors. Any person who is not a relevant person, a Qualified Investor or otherwise permitted under applicable law or regulation to access the information, should not act or rely on the information contained herein.
Confirmation of Understanding and Acceptance of Disclaimer
These materials are for informational purposes only and are not directed to, nor are they intended for, access by persons located or resident in the United States, Australia, Canada, Japan or South Africa or any of the Other Countries. I certify that:
I am not resident of, or located in, the United States, Australia, Canada, Japan or South Africa or any of the Other Countries or I am not a U.S. Person; or
If I am a resident of, or located in, the EEA, I am a Qualified Investor within the meaning of Article 2(e) of the Prospectus Regulation; or
If I am a resident of, or located in, the United Kingdom, I am a Qualified Investor and a relevant person.
I have read and understood the disclaimer set out above. I understand that it may affect my rights. I agree to be bound by its terms and I am permitted under applicable law and regulations to proceed to the following parts of this website.
WARNING: the above certification constitutes a "self-certification" pursuant to Decree of the President of the Italian Republic No. 445 of 28 December 2000. False certifications are punishable by law.