More than a year ago, the Italian-based Exscalate4CoV consortium stormed onto the scene to fight COVID-19 through drug discovery, powered by supercomputers and databases from dozens of partners across seven European countries. Led by Italian pharmaceutical Dompé, Exscalate4CoV went on to break computing records and break ground on promising clinical trials for COVID-19 therapeutics. With the COVID-19 pandemic now apparently receding in the face of a range of effective vaccines, many decision-makers are beginning to set their sights on the next pandemic.
To that end, Italy is now leading another public-private consortium – again coordinated by Dompé – called Ligate (a word which, in biochemistry, refers to chemical bonding between molecules). The European Consortium, in conjunction with the EuroHPC Joint Undertaking, have funded Ligate to the tune of €5.9 million (€2.9 million of which is from EuroHPC) for its first three years.
This money will go toward enhancing Exscalate, a “smart platform against pathogens” augmented by a chemical library of half a billion molecules. Dompé says that the platform, which is currently able to process over a trillion molecular interactions per simulation and nearly five million interactions per second, will be enhanced using AI and machine learning to reach even greater scales and speeds.
Dompé is joined by 11 partners across five countries: the Polytechnic University of Milan, Italian supercomputing center Cineca, E4 Computer Engineering, the University of Salerno, the University of Basel, the KTH Royal Institute of Technology, the University of Innsbruck, camera provider tofmotion, the IT4Innovations National Supercomputing Center in Czechia and Chelonia Applied Science.
The partners will follow a rigorous division of labor. The Polytechnic University of Milan will work to tune the Exscalate platform on novel heterogeneous architectures and enhance molecular docking simulations with machine learning; Cineca and IT4Innovations will validate and deploy the resulting models on their systems, such as the pre-exascale Leonardo system and the petascale Karolina system; other universities will work to augment and benchmark the platform; and the various remaining firms will supply key hardware and software tools.
“Fostering the European competitiveness in the field, [the] Exscalate solution is an indispensable tool in the long process of drug discovery and development,” Dompé wrote in its announcement. “It also provides options for understanding chemical systems in different ways, yielding information that is not easy to obtain in laboratory analysis, with considerably less cost and effort than experiments.”
To learn more about the Ligate project, visit its website, which is now live at this link.