Eni's HPC5 supercomputer for the fight against Coronavirus: the most complex molecular supercomputing experiment ever carried out in the world
Eni's HPC5 supercomputing infrastructure launched on the night of Friday 20 November the most complex molecular supercomputing experiment ever carried out in the world in order to identify new therapies against the virus.
The experiment, which took place in Eni's Green Data Center in Ferrera Erbognone, is a simulation that made it possible to test 70 billion molecules on 15 "active sites" of the virus through the processing of one thousand billion interactions in just 60 hours , or 5 million simulations per second.
HPC5, the most powerful industrial supercomputer in the world, is one of the resources spontaneously deployed by Eni as part of a broad action plan developed by the company to combat the pandemic. The very high computing power, associated with internal skills in the field of molecular modeling, was made available in the second phase of the European project EXSCALATE4CoV, a consortium committed to identifying the safest and most promising new drugs in the fight against Coronavirus. A subsequent phase of experimentation is foreseen during which the study on the effectiveness of the molecules in case of virus mutation will be deepened.
The project is led by the Italian biopharmaceutical company Dompé which, for this purpose, brings together eighteen partners from institutions and research centers of excellence from seven European countries, including Cineca di Bologna.
The supercomputing experiment conducted by HPC5 also took place with the collaboration of the molecular library EXSCALATE4CoV, the Marconi100 supercomputer of Cineca, and the virtual screening software accelerated by the Politecnico di Milano, and the analytics of SAS, and represents the second phase of the project .
The main result of the first phase in which HPC5 was involved was the identification of Raloxifene, a known molecule that has been shown to be effective in vitro against the SARS-CoV-2 virus in counteracting its replication in cells. On October 27, 2020, AIFA authorized the clinical study at the Spallanzani hospital in Rome and Humanitas in Milan to evaluate Raloxifene as a potential treatment for Covid patients.