ABSTRACT
In order to repurpose currently available therapeutics for novel diseases, druggable targets have to be identified and matched with small molecules. In the case of a public health emergency, such as the ongoing coronavirus disease 2019 (COVID-19) pandemic, this identification needs to be accomplished quickly to support the rapid initiation of effective treatments to minimize casualties. The utilization of supercomputers, or more generally High-Performance Computing (HPC) facilities, to accelerate drug design is well established, but when the pandemic emerged in early 2020, it was necessary to activate a process of urgent computing, i.e., prioritized and immediate access to the most powerful computing resources available. Thanks to the close collaboration of the partners in the HPC activity, it was possible to rapidly deploy an urgent computing infrastructure of world-class supercomputers, massive cloud storage, efficient simulation software, and analysis tools. With this infrastructure, the project team performed very long molecular dynamics simulations and extreme-scale virtual drug screening experiments, eventually identifying molecules with potential antiviral activity. In conclusion, the EXaSCale smArt pLatform Against paThogEns for CoronaVirus (EXSCALATE4CoV) project successfully brought together Italian computing resources to help identify effective drugs to stop the spread of the SARS-CoV-2 virus. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.
ABSTRACT
PRACE (Partnership for Advanced Computing in Europe), an international not-for-profit association that brings together the five largest European supercomputing centers and involves 26 European countries, has allocated more than half a billion core hours to computer simulations to fight the COVID-19 pandemic. Alongside experiments, these simulations are a pillar of research to assess the risks of different scenarios and investigate mitigation strategies. While the world deals with the subsequent waves of the pandemic, we present a reflection on the use of urgent supercomputing for global societal challenges and crisis management.