In March, Exscalate4CoV – an Italian-based consortium of computing organizations and pharmaceutical companies – was composed of 18 members and had just received its initial €3 million allocation from the European Commission. This week, the European Commission detailed the scope of the now 33-member Exscalate4CoV coalition, highlighting its new partners, initial results and plans for the future.
Exscalate4CoV is a public-private coalition organized by Italian pharmaceutical firm Dompé and spanning six additional European countries (Belgium, Germany, Poland, Spain, Sweden and Switzerland). Its aim is simple: drug development for COVID-19. The European Commission sees the strength of Exscalate4Cov as its “two distinct but interconnected streams of activities,” with some partners focusing on the hands-on biological work and some partners focusing on the computational work.
The International Institute of Molecular and Cell Biology, Elettra Sincrotrone Trieste and the Swiss Institute of Bioinformatics have been crunching COVID-19’s viral proteins, providing elaborate 3D structures. “E4C has identified 25 different protein models that are constantly evolving, with various mutations received weekly, which are translated into a digital form for further testing,” the European Commission wrote.
With those structures in-hand, researchers need molecules to match them with, aiming to find a molecule that docks particularly well into one of COVID-19’s crucial proteins. Since mid-April, eight more European pharmaceutical companies have joined Exscalate4CoV: Pierre Fabre, Alfasigma, Almirall, Axxam, Esteve, Lilly, Sanofi and Greenpharma, with Merck, Takeda and Abbott in talks to join as well. Those companies and others are adding to Exscalate4CoV’s DrugBox data platform: a repository of donated medical libraries and molecules. In total, Exscalate4CoV has access to a database of 10,000 drugs and half a trillion molecules.
From there, Exscalate4CoV turns once again to its computing partners – in particular, CINECA, Barcelona Supercomputing Center and Jülich Supercomputing Centre, which are providing the bulk of the computational horsepower behind the initiative (other partners, like Italian oil and gas company Eni, are also providing supercomputing resources). Through those centers (which the European Commission says are providing a capacity of approximately 50 petaflops), Exscalate4CoV has already identified 93 promising antiviral molecules.
Those molecules are now undergoing biological screening at KU Leuven, Fraunhofer IME and the University of Caligari. Of the 93, ten have already advanced to a second round of screening based on promising initial results. If the screenings prove fruitful, the compounds will move on to clinical trials with the aim of providing a COVID-19 drug to patients in a matter of months.