Tuning an Exascale-Ready Drug-Discovery Platform Targeting Urgent Computing for COVID-19

Exscalate4CoV is a public-private consortium supported by the European Commission’s Horizon 2020 tender for projects to counter the Coronavirus pandemic and improve the management and care of patients. The aim of the project is twofold, identify molecules capable of targeting the coronavirus (2019-nCoV) and develop a tool effective for countering future pandemics to be consolidated over time.

At the core of the project, there is Exscalate (EXaSCale smArt pLatform Against paThogEns) a drug-discovery platform that includes a "chemical library" of several hundred billions of molecules and a processing capacity in the order of million molecules per second. Exscalate is a Dompè platform, developed thanks to a collaboration between Dompè, Cineca, and Politecnico di Milano. The talk will discuss the challenges and results of tuning phase of the software platform to meet the urgent computing goals.