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

  • Konstantinos D. Marousis
  • Aikaterini C. Tsika
  • Maria Birkou
  • Minos-Timotheos Matsoukas
  • Georgios A. Spyroulias
Protocol
Part of the Methods in Molecular Biology book series (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.

Key words

NMR Structural biology SAR Virtual screening Pharmacophore modeling 

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Konstantinos D. Marousis
    • 1
  • Aikaterini C. Tsika
    • 1
  • Maria Birkou
    • 1
  • Minos-Timotheos Matsoukas
    • 1
  • Georgios A. Spyroulias
    • 1
  1. 1.Department of PharmacyUniversity of PatrasPatrasGreece

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