Eni’s supercomputer HPC5 runs the most complex ever molecular computation test for the fight against Coronavirus

Source: press release, 23 November 2020

The supercomputing infrastructure will support researchers in virus analysis
The supercomputing infrastructure will support researchers in virus analysis (photo: Eni)

Eni’s supercomputing infrastructure HPC5 has run on the 20th of November the most complex molecular computation test ever conducted in the world, in order to identify new treatments against the virus.

The computation, that took place in Eni’s Green Data Center in Ferrera Erbognone, is a simulation that tested over 70 billion molecules on 15 virus “active sites”, processing a thousand billion interactions in less than 60 hours, that is over 5 million simulations per second.

HPC5 is the most powerful supercomputer for industrial use in the world, and is one of the resources supplied for free by Eni as part of a broad action plan developed by the company to combat the pandemic. The very high computing power, combined with internal know-how on molecular modelling skills, was made available in the second phase of the EU-funded project EXSCALATE4CoV, a consortium that works to identify the safest and most promising new drugs in the fight against coronavirus. At a later trial stage, research will focus on molecule activity in case of virus mutations.

The project, led by the biopharmaceutical company Dompè, brings together eighteen partners among institutions and top research centres from seven European countries, including Bologna’s Cineca.

Eni’s HPC5 carried out the simulation in coordination with EXSCALATE4CoV’s molecular database, Cineca’s Marconi100 supercomputer, the accelerated virtual screening software from Politecnico di Milano and SAS analytics. This operation is the second stage of the project.

The main result of the first stage in which HPC5 was involved was the identification of Raloxifene, a known molecule which proved effective against the SARS-CoV-2 virus in vitro, counteracting virus replication in cells. On the 27th of October 2020, AIFA authorised the clinical trial at the Spallanzani hospital in Rome and in Milan’s Humanitas in order to assess Raloxifene as a potential covid treatment.