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

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 d...

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Bibliographic Details
Published in:arXiv.org 2021-10
Main Authors: Gadioli, Davide, Vitali, Emanuele, Ficarelli, Federico, Latini, Chiara, Manelfi, Candida, Talarico, Carmine, Silvano, Cristina, Cavazzoni, Carlo, Palermo, Gianluca, Andrea Rosario Beccari
Format: Article
Language:English
Subjects:
COVID-19
Economic impact
Impact analysis
Molecular docking
Supercomputers
Online Access:Get full text
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Summary: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.
ISSN:2331-8422