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HiTViSc: High-Throughput Virtual Screening as a Service

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Parallel Computing Technologies (PaCT 2023)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 14098))

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Abstract

High-performance and high-throughput computing play an important role in drug development and, in particular, in solving the computationally intensive problem of virtual screening. The variety and complexity of tools require technical knowledge for selection, setup and usage of the computational platform. There is need for ready solutions and services to simplify the process. With low cost and high scalability, Desktop Grid systems can significantly expand the computational capacity available for a virtual screening. This paper describes High-Throughput Virtual Screening as a Service (HiTViSc): we present three logical levels of operation (computational, virtual screening and user level), the user workflows related to virtual screening, resource administration and visualization and analysis of results, and the multi-user access. The novelty of the work is related to implementation of the Desktop Grid as a Service concept. In particular, comparing to other cloud-based virtual screening services, we use Desktop Grid resources to implement computationally intensive work. Comparing to umbrella Desktop Grid projects, the users of HiTViSc can be both consumers and providers of computing resources at the same time, and employ additional steps of virtual screening based on supportive utilities provided by HiTViSc.

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Notes

  1. 1.

    https://gitlab.com/Jukic/cmdock/-/blob/master/docs/reference-guide/docking-protocol.rst.

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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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Correspondence to Natalia Nikitina .

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Editors and Affiliations

  1. Institute of Computational Mathematics and Mathematical Geophysics SB RAS, Novosibirsk, Russia

    Victor Malyshkin

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Nikitina, N., Ivashko, E. (2023). HiTViSc: High-Throughput Virtual Screening as a Service. In: Malyshkin, V. (eds) Parallel Computing Technologies. PaCT 2023. Lecture Notes in Computer Science, vol 14098. Springer, Cham. https://doi.org/10.1007/978-3-031-41673-6_7

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  • DOI: https://doi.org/10.1007/978-3-031-41673-6_7

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  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-031-41672-9

  • Online ISBN: 978-3-031-41673-6

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