The most complex supercomputing experiment ever performed

Docked Molecules

The Excsalate4Cov consortium, during the last week, has performed the biggest supercomputing experiment ever done on the SARS-CoV-2 virus to identify new potential drugs active against COVID-19.
From March the Consortium is working to analyze huge libraries of compounds with more than 500 billion molecules and identify, among them, new potential drugs to treat the disease in the COVID-19 patients. To reach its aims, the project exploits the 11th and 8th supercomputer most powerful in the world: CINECA’s M100 and ENI’s HPC5,  as well as Ligen, the virtual screening software accelerated by the Politecnico di Milano and Cineca, and the Exscalate molecular library from Dompé farmaceutici.
During the supercomputer-based experiment, the capability of more than 70 billion molecules to interact with 15 binding sites of the viral protein have been tested, by evaluating more than a thousand billion interactions in 60 hours.