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The social and economic impact of the COVID-19 pandemic demands the reductionof the time required to find a therapeutic cure. In the contest of urgentcomputing, we re-designed the Exscalate molecular docking platform to benefitfrom heterogeneous computation nodes and to avoid scaling issues. We deployedthe Exscalate platform on two top European supercomputers (CINECA-Marconi100and ENI-HPC5), with a combined computational power of 81 PFLOPS, to evaluatethe interaction between 70 billions of small molecules and 15 binding-sites of12 viral proteins of Sars-Cov2. The experiment lasted 60 hours and overall itperformed a trillion of evaluations.

EXSCALATE: An extreme-scale in-silico virtual screening platform to evaluate 1 trillion compounds in 60 hours on 81 PFLOPS supercomputers