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Rational Drug Design

Methods and Protocols

  • Includes cutting-edge methods and protocols
  • Provides step-by-step detail essential for reproducible results
  • Contains key note and implementation advice from the expert

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

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Table of contents (27 protocols)

  1. Front Matter

    Pages i-xiv
  2. Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22–29 (NFGAILSS) and Rational Drug Design

    • Panagiotis Lagarias, Youness Elkhou, Jayson Vedad, Athina Konstantinidi, Adam A. Profit, Tahsin F. Kellici et al.
    Pages 1-16
  3. Binding Moiety Mapping by Saturation Transfer Difference NMR

    • Jeffrey R. Brender, Janarthanan Krishnamoorthy, Anirban Ghosh, Anirban Bhunia
    Pages 49-65
  4. Rational Drug Design Using Integrative Structural Biology

    • Magda S. Chegkazi, Michael Mamais, Anastasia I. Sotiropoulou, Evangelia D. Chrysina
    Pages 89-111
  5. Enalos+ KNIME Nodes: New Cheminformatics Tools for Drug Discovery

    • Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis
    Pages 113-138
  6. A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity

    • Andrew Anighoro, Jürgen Bajorath
    Pages 165-175
  7. Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery

    • Maciej Majewski, Sergio Ruiz-Carmona, Xavier Barril
    Pages 195-215
  8. The Impact of Lipophilicity in Drug Discovery: Rapid Measurements by Means of Reversed-Phase HPLC

    • Constantinos Giaginis, Fotios Tsopelas, Anna Tsantili-Kakoulidou
    Pages 217-228
  9. Exploring Polypharmacology in Drug Design

    • Patricia Saenz-Méndez, Leif A. Eriksson
    Pages 229-243
  10. Development of Nuclear Receptor Modulators

    • Simone Schierle, Daniel Merk
    Pages 245-260
  11. In Silico Screening of Compound Libraries Using a Consensus of Orthogonal Methodologies

    • Vassilios Myrianthopoulos, George Lambrinidis, Emmanuel Mikros
    Pages 261-277
  12. Supervised Molecular Dynamics (SuMD) Approaches in Drug Design

    • Davide Sabbadin, Veronica Salmaso, Mattia Sturlese, Stefano Moro
    Pages 287-298
  13. 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
    Pages 299-316
  14. The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study

    • Ugo Perricone, Marcus Wieder, Thomas Seidel, Thierry Langer, Alessandro Padova
    Pages 317-333

About this book

This volume covers several aspects of rational drug design, such as synthesis of novel bioactive drugs; development and application of new methodologies; computational methods valuable for the establishment of new approaches in drug discovery; and the effects of physical-chemical and ADMET properties of the designed potential drugs. Chapters guide readers through amyloid deposits, Saturation Transfer Difference (STD) NMR, methods on bioguided design, the importance of lipophilicity in drug design, ADMET, FRET, structural biology, and homology modeling. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls.

Authoritative and cutting-edge, Rational Drug Design: Methods and Protocols aims to ensure successful results in the further study of this vital field.

Editors and Affiliations

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

    Thomas Mavromoustakos, Tahsin F. Kellici

Bibliographic Information

  • Book Title: Rational Drug Design

  • Book Subtitle: Methods and Protocols

  • Editors: Thomas Mavromoustakos, Tahsin F. Kellici

  • Series Title: Methods in Molecular Biology

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

  • Publisher: Humana New York, NY

  • eBook Packages: Springer Protocols

  • Copyright Information: Springer Science+Business Media, LLC, part of Springer Nature 2018

  • Hardcover ISBN: 978-1-4939-8629-3Published: 24 July 2018

  • Softcover ISBN: 978-1-4939-9347-5Published: 10 December 2019

  • eBook ISBN: 978-1-4939-8630-9Published: 23 July 2018

  • Series ISSN: 1064-3745

  • Series E-ISSN: 1940-6029

  • Edition Number: 1

  • Number of Pages: XIV, 465

  • Number of Illustrations: 24 b/w illustrations, 124 illustrations in colour

  • Topics: Pharmacology/Toxicology

Buy it now

Buying options

eBook USD 89.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 119.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access