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Workflows of the High-Throughput Virtual Screening as a Service

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Supercomputing (RuSCDays 2023)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 14389))

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Abstract

The HiTViSc service is a new advanced tool for implementing high-performance virtual screening using cloud computing and distributed computing technologies of the Desktop Grid type based on the Desktop Grid as a Service concept. The paper describes three main workflows implemented by the HiTViSc user. The main workflow is related to the setup, selection of input data and the launch of a virtual screening, which is performed by the user using a special “experiment wizard”. Auxiliary workflows are related to the analysis of the results of virtual screening using external programs and the management of computing resources.

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Author information

Authors and Affiliations

  1. Institute of Applied Mathematical Research, Karelian Research Center of the Russian Academy of Sciences, 185910, Petrozavodsk, Russia

    Natalia Nikitina & Evgeny Ivashko

  2. Petrozavodsk State University, 185035, Petrozavodsk, Russia

    Evgeny Ivashko

Authors
  1. Natalia Nikitina
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  2. Evgeny Ivashko
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Corresponding author

Correspondence to Natalia Nikitina .

Editor information

Editors and Affiliations

  1. Research Computing Center (RCC), Moscow State University, Moscow, Russia

    Vladimir Voevodin

  2. Research Computing Center (RCC), Moscow State University, Moscow, Russia

    Sergey Sobolev

  3. Russian Academy of Sciences (RAS), Keldysh Institute of Applied Mathematics, Moscow, Russia

    Mikhail Yakobovskiy

  4. Russian Federal Nuclear Center, Sarov, Russia

    Rashit Shagaliev

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Nikitina, N., Ivashko, E. (2023). Workflows of the High-Throughput Virtual Screening as a Service. In: Voevodin, V., Sobolev, S., Yakobovskiy, M., Shagaliev, R. (eds) Supercomputing. RuSCDays 2023. Lecture Notes in Computer Science, vol 14389. Springer, Cham. https://doi.org/10.1007/978-3-031-49435-2_7

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  • DOI: https://doi.org/10.1007/978-3-031-49435-2_7

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-031-49434-5

  • Online ISBN: 978-3-031-49435-2

  • eBook Packages: Computer ScienceComputer Science (R0)

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