During the supercomputer-based experiment, more than 70 billion molecules have been tested on 15 active interaction sites of the virus by evaluating more than a thousand billion interactions in 60 hours. The aim of this research is to find new molecules that could be effective against the new coronavirus.
The researchers within Exscalate4CoV managed to do this impressive work by using simultaneously Eni's HPC5, the most powerful industrial supercomputer in the world, and CINECA's Marconi100, as well as the virtual screening software accelerated by the Politecnico di Milano and Cineca, and the Exscalate molecular library from Dompé farmaceutici. By bringing together all these technologies, the new goal of simulating 5 million molecules per second has been reached.
At the end of the first phase of the research, the generic osteoporosis medication, raloxifene was selected as the best possible existing drug that may reduce the symptoms of COVID-19. On 27 October 2020 the Italian Medicines Agency, AIFA authorised the phase three human clinical study of raloxifene as a potential treatment for patients who present few symptoms. The current goal of the project is to enrich the “molecular library” and find new potential molecules for an effective drug cures COVID-19.
The results coming from the simulation will be shared within the scientific community on the open science MEDIATE portal. This is the most comprehensive scientific source of knowledge on Sars Cov 2 virus available globally.