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Volunteer Computing Project SiDock@home for Virtual Drug Screening Against SARS-CoV-2

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Computer Science Protecting Human Society Against Epidemics (ANTICOVID 2021)

Part of the book series: IFIP Advances in Information and Communication Technology ((IFIPAICT,volume 616))

Abstract

In this paper, we describe a volunteer computing project SiDock@home aimed at high-throughput virtual screening of a specially developed library of small compounds against a set of targets playing important roles in the life-cycle of the virus. The originality of the screening library and the molecular docking software allows us to obtain new knowledge about chemical space in relation to SARS-CoV-2. At the same time, the existing volunteer computing community provides us with a large computational power. Having risen to a size of a modern supercomputer in several months, SiDock@home becomes an independent general drug discovery project, with its first mission targeting SARS-CoV-2.

Supported by the Scholarship of the President of the Russian Federation for young scientists and graduate students (project SP-609.2021.5), the Slovenian Ministry of Science and Education infrastructure, project grant HPC-RIVR, by the Slovenian Research Agency (ARRS), programme P2-0046 and J1-2471, the Physical Chemistry programme grant P1-0201; Slovenian Ministry of Education, Science and Sports programme grant OP20.04342.

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Acknowledgements

The first initial library (one billion of compounds) was prepared with the generous help of Microsoft that donated computational resources in the Azure cloud platform [6]. We all from COVID.SI are grateful and looking forward to future collaborations.

We wholeheartedly thank all BOINC participants for their contributions.

Author information

Authors and Affiliations

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

    Natalia Nikitina

  2. Internet Portal BOINC.Ru, Moscow, Russia

    Maxim Manzyuk

  3. Faculty of Chemistry and Chemical Technology, University of Ljubljana, 1000, Ljubljana, Slovenia

    Črtomir Podlipnik

  4. Laboratory of Physical Chemistry and Chemical Thermodynamics, Faculty of Chemistry and Chemical Engineering, University of Maribor, 2000, Maribor, Slovenia

    Marko Jukić

  5. Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, 6000, Koper, Slovenia

    Marko Jukić

Authors
  1. Natalia Nikitina
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  2. Maxim Manzyuk
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  3. Črtomir Podlipnik
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  4. Marko Jukić
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Corresponding author

Correspondence to Natalia Nikitina .

Editor information

Editors and Affiliations

  1. AGH University of Science and Technology, Kraków, Poland

    Aleksander Byrski

  2. Institute of Theoretical and Applied Informatics, Polish Academy of Sciences, Gliwice, Poland

    Tadeusz Czachórski

  3. Institute of Theoretical and Applied Informatics, Polish Academy of Sciences, Gliwice, Poland

    Erol Gelenbe

  4. Institute of Theoretical and Applied Informatics, Polish Academy of Sciences, Gliwice, Poland

    Krzysztof Grochla

  5. Tsuda University, Tokyo, Japan

    Yuko Murayama

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Nikitina, N., Manzyuk, M., Podlipnik, Č., Jukić, M. (2021). Volunteer Computing Project SiDock@home for Virtual Drug Screening Against SARS-CoV-2. In: Byrski, A., Czachórski, T., Gelenbe, E., Grochla, K., Murayama, Y. (eds) Computer Science Protecting Human Society Against Epidemics. ANTICOVID 2021. IFIP Advances in Information and Communication Technology, vol 616. Springer, Cham. https://doi.org/10.1007/978-3-030-86582-5_3

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  • DOI: https://doi.org/10.1007/978-3-030-86582-5_3

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  • Print ISBN: 978-3-030-86581-8

  • Online ISBN: 978-3-030-86582-5

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