A Portable Drug Discovery Platform for Urgent Computing

Drug discovery is a long and costly process. Recent studies demonstrated how the introduction of an in-silico stage, named virtual screening, that suggests which molecule to test in-vitro, increases the drug discovery success probability. In the context of urgent computing, where it is important to...

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Bibliographic Details
Published in:Procedia computer science 2024, Vol.240, p.42-51
Main Authors: Gadioli, Davide, Accordi, Gianmarco, Krenek, Jan, Golasowski, Martin, Foltyn, Ladislav, Martinovic, Jan, Beccari, Andrea R., Palermo, Gianluca
Format: Article
Language:English
Subjects:
HPC
Performance Portability
Urgent Computing
Virtual Screening
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Summary:Drug discovery is a long and costly process. Recent studies demonstrated how the introduction of an in-silico stage, named virtual screening, that suggests which molecule to test in-vitro, increases the drug discovery success probability. In the context of urgent computing, where it is important to find a therapeutic solution in a short time frame, the number of candidates that we can virtual screen is limited only by the available computation power. In this paper, we focus on LiGen, the virtual screening application of the EXSCALATE platform. In particular, we address two challenges of performing an extreme-scale virtual screening on a modern HPC system. The first one is posed by hardware heterogeneity, where GPUs of different vendors account for a large fraction of their performance. The second challenge concerns the operational difficulties of running the campaign since it requires significant effort and technical skills that are not common among domain experts. We show how hinging on SYCL and the LEXIS Platform, is the solution that the EXSCALATE Platform uses to address these challenges.
ISSN:1877-0509
1877-0509
DOI:10.1016/j.procs.2024.07.007