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

TL;DR

This paper presents Exscalate, a high-performance virtual screening platform that leverages supercomputers to evaluate one trillion compounds in 60 hours, accelerating drug discovery for COVID-19.

Contribution

The paper introduces a redesigned, scalable molecular docking platform optimized for heterogeneous supercomputers, enabling unprecedented in-silico screening at an extreme scale.

Findings

Evaluated 70 billion molecules against viral proteins in 60 hours

Achieved a total of one trillion evaluations on 81 PFLOPS supercomputers

Demonstrated the platform's capability for rapid drug discovery

Abstract

The social and economic impact of the COVID-19 pandemic demands the reduction of the time required to find a therapeutic cure. In the contest of urgent computing, we re-designed the Exscalate molecular docking platform to benefit from heterogeneous computation nodes and to avoid scaling issues. We deployed the Exscalate platform on two top European supercomputers (CINECA-Marconi100 and ENI-HPC5), with a combined computational power of 81 PFLOPS, to evaluate the interaction between 70 billions of small molecules and 15 binding-sites of 12 viral proteins of Sars-Cov2. The experiment lasted 60 hours and overall it performed a trillion of evaluations.