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Rational Drug Design pp 299–316Cite as

Lead Identification Through the Synergistic Action of Biomolecular NMR and In Silico Methodologies

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 1824))

Abstract

The combination of virtual screening with biomolecular NMR can be a powerful approach in the first steps toward drug discovery. Here, we describe how computational methodologies to screen large databases readily available for testing small molecules, in synergy with NMR techniques focused on protein–ligand interactions, can be used in the early lead compound identification process against a protein drug target.

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Author information

Author notes

  1. Konstantinos D. Marousis and Aikaterini C. Tsika contributed equally to this work.

Authors and Affiliations

  1. Department of Pharmacy, University of Patras, Patras, Greece

    Konstantinos D. Marousis, Aikaterini C. Tsika, Maria Birkou,  Minos-Timotheos Matsoukas & Georgios A. Spyroulias

Authors
  1. Konstantinos D. Marousis
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  2. Aikaterini C. Tsika
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  3. Maria Birkou
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  4. Minos-Timotheos Matsoukas
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  5. Georgios A. Spyroulias
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Corresponding author

Correspondence to Georgios A. Spyroulias .

Editor information

Editors and Affiliations

  1. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

    Thomas Mavromoustakos

  2. Division of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Zografou, Athens, Greece

    Tahsin F. Kellici

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Marousis, K.D., Tsika, A.C., Birkou, M., Matsoukas, T., Spyroulias, G.A. (2018). Lead Identification Through the Synergistic Action of Biomolecular NMR and In Silico Methodologies. In: Mavromoustakos, T., Kellici, T. (eds) Rational Drug Design. Methods in Molecular Biology, vol 1824. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-8630-9_18

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  • DOI: https://doi.org/10.1007/978-1-4939-8630-9_18

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  • Publisher Name: Humana Press, New York, NY

  • Print ISBN: 978-1-4939-8629-3

  • Online ISBN: 978-1-4939-8630-9

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