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Docking Screens for Drug Discovery pp 221–229Cite as

Web Services for Molecular Docking Simulations

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 2053))

Abstract

Docking process is one of the most significant activities for the analysis of protein–protein or protein–ligand complexes. These tools have become of unique importance when allocated in web services, collaborating scientifically with several areas of knowledge in an interdisciplinary way. Among the several web services dedicated to carrying out molecular docking simulations, we selected the DockThor web service. To illustrate the application of DockThor to protein–ligand docking simulations, we analyzed the docking of a ligand against the structure of epidermal growth factor receptor, an essential molecular marker in cancer research.

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Acknowledgments

This work was supported by LNCC/MCTIC, SINAPAD, INCT-Inofar, FAPERJ, CNPq, and CAPES.

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Authors and Affiliations

  1. Laboratory of Molecular Modeling and Computer Simulation/MolMod-CS, Institut of Exact Science/ICEx, Federal University of Alfenas/UNIFAL-MG, Alfenas, MG, Brazil

    Nelson J. F. da Silveira & Thiago C. Elias

  2. Laboratory of Computacional Modeling, National Laboratory of Scientific Computing (LNCC), Petrópolis, RJ, Brazil

    Felipe Siconha S. Pereira

  3. Departament of Molecular Biology, Medical School of São José do Rio Preto/FAMERP, São José do Rio Preto, SP, Brazil

    Tiago Henrique

Authors
  1. Nelson J. F. da Silveira
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  2. Felipe Siconha S. Pereira
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  3. Thiago C. Elias
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  4. Tiago Henrique
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Editor information

Editors and Affiliations

  1. Escola de Ciências da Saúde, Pontifícia Universidade Católica do Rio Grande do Sul—PUCRS, Porto Alegre, Rio Grande do Sul, Brazil

    Walter Filgueira de Azevedo Jr.

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da Silveira, N.J.F., Pereira, F.S.S., Elias, T.C., Henrique, T. (2019). Web Services for Molecular Docking Simulations. In: de Azevedo Jr., W. (eds) Docking Screens for Drug Discovery. Methods in Molecular Biology, vol 2053. Humana, New York, NY. https://doi.org/10.1007/978-1-4939-9752-7_14

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  • DOI: https://doi.org/10.1007/978-1-4939-9752-7_14

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-4939-9751-0

  • Online ISBN: 978-1-4939-9752-7

  • eBook Packages: Springer Protocols

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