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arXiv · 2110.11644

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

Davide Gadioli·Emanuele Vitali·Federico Ficarelli·Chiara Latini·Candida Manelfi·Carmine Talarico·Cristina Silvano·Carlo Cavazzoni·Gianluca Palermo·Andrea Rosario Beccari
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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.

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Davide Gadioli, Emanuele Vitali, Federico Ficarelli, Chiara Latini, Candida Manelfi, Carmine Talarico, Cristina Silvano, Carlo Cavazzoni, Gianluca Palermo, Andrea Rosario Beccari. 2021-10-22. EXSCALATE: An extreme-scale in-silico virtual screening platform to evaluate 1 trillion compounds in 60 hours on 81 PFLOPS supercomputers. https://arxiv.org/abs/2110.11644

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