Rational Drug Design Using Integrative Structural Biology

  • Magda S. Chegkazi
  • Michael Mamais
  • Anastasia I. Sotiropoulou
  • Evangelia D. ChrysinaEmail author
Part of the Methods in Molecular Biology book series (MIMB, volume 1824)


Modern drug discovery and design approaches rely heavily on high-throughput methods and state-of-the-art infrastructures with robotic facilities and sophisticated platforms. However, the anticipated research output that would eventually lead to new drugs with minimal or no side effects to the market has not been achieved. Despite the vast amount of information generated, very little is converted to knowledge and even less is capitalized for cross-discipline research actions. Therefore, the need for re-launching rational approaches has become apparent. Here we present an overview of the new trends in rational drug design using integrative structural biology with emphasis on X-ray protein crystallography and small molecules as ligands. With the aim to increase researchers’ awareness on the available possibilities to perform front line research, we also underline the benefits and enhanced prospects offered to the scientific community, through access to research infrastructures.

Key words

Structure-based drug design Structural biology Bioinformatics X-ray protein crystallography 



Three dimensional


Dynamic light scattering


Dimethyl sulfoxide


Electron microscopy


High-performance liquid chromatography


High-resolution mass spectrometry


Multi-angle laser light scattering


Nuclear magnetic resonance


Research infrastructure


Small-angle X-ray scattering


Size exclusion chromatography


Synchrotron radiation source


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Copyright information

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

Authors and Affiliations

  • Magda S. Chegkazi
    • 1
    • 2
  • Michael Mamais
    • 1
  • Anastasia I. Sotiropoulou
    • 1
  • Evangelia D. Chrysina
    • 1
    Email author
  1. 1.Institute of Biology, Medicinal Chemistry and BiotechnologyNational Hellenic Research FoundationAthensGreece
  2. 2.Faculty of Life Sciences and Medicine, Randall Centre for Cell and Molecular BiophysicsKing’s College LondonLondonUK

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