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Multifaceted Roles of Crystallography in Modern Drug Discovery

  • Conference proceedings
  • © 2015

Overview

Editors:
  1. Giovanna Scapin

    1. Structural Chemistry Department, Merck & Co, Inc., Kenilworth, USA

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  2. Disha Patel

    1. Center for Advanced Biotechnology and Medicine, and Rutgers University, Piscataway, USA

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    You can also search for this editor in PubMed   Google Scholar

  3. Eddy Arnold

    1. Center for Advanced Biotechnology and Medicine, and Rutgers University, Piscataway, USA

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  • Covering a variety of complementary experimental technologies
  • Providing an up-to-date overview of structure based drug discovery and development
  • Describing macromolecule-centred and ligand-centred techniques
  • Presenting topics of interest to a wide audience, including structural biologists, computational chemists, and medicinal chemists
  • Includes supplementary material: sn.pub/extras

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About this book

The present work offers a snapshot of the state-of-the-art of crystallographic, analytical, and computational methods used in modern drug design and development. Topics discussed include: drug design against complex systems (membrane proteins, cell surface receptors, epigenetic targets, and ribosomes); modulation of protein-protein interactions; the impact of small molecule structures in drug discovery and the application of concepts such as molecular geometry, conformation, and flexibility to drug design; methodologies for understanding and characterizing protein states and protein-ligand interactions during the drug design process; and monoclonal antibody therapies. These methods are illustrated through their application to problems of medical and biological significance, such as viral and bacterial infections, diabetes, autoimmune disease, and CNS diseases. As approaches to drug discovery have changed over time, so have the methodologies used to solve the varied, new, and difficult problems encountered in drug discovery. In recent years we have seen great progress in the fields of genetics, biology, chemistry, and medicine, but there are still many unmet medical needs, from bacterial infections to cancer to chronic maladies, that require novel, different, or better therapies. This work will be of interest to researchers and policy makers interested in the latest developments in drug design.

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Table of contents (17 papers)

  1. Front Matter

    Pages i-xi
    Download chapter PDF

  2. Engineering G Protein-Coupled Receptors for Drug Design

    • Miles Congreve, Andrew S. Doré, Ali Jazayeri, Rebecca Nonoo
    Pages 1-18

  3. Structural Insights into Activation and Allosteric Modulation of G Protein-Coupled Receptors

    • Andrew C. Kruse
    Pages 19-26

  4. Epigenetic Drug Discovery

    • Chun-wa Chung
    Pages 27-40

  5. Crystallography and Biopharmaceuticals

    • Richard Pauptit
    Pages 41-52

  6. Structural Chemistry and Molecular Modeling in the Design of DPP4 Inhibitors

    • Giovanna Scapin
    Pages 53-67

  7. Considerations for Structure-Based Drug Design Targeting HIV-1 Reverse Transcriptase

    • Eddy Arnold, Sergio E. Martinez, Joseph D. Bauman, Kalyan Das
    Pages 69-81

  8. Protein-Ligand Interactions as the Basis for Drug Action

    • Gerhard Klebe
    Pages 83-92

  9. The Protein Data Bank: Overview and Tools for Drug Discovery

    • Helen M. Berman, Peter W. Rose, Shuchismita Dutta, Christine Zardecki, Andreas Prlić
    Pages 93-106

  10. Small Molecule Crystal Structures in Drug Discovery

    • Colin Groom
    Pages 107-114

  11. Protein Aggregation and Its Prediction

    • Ricardo Graña-Montes, Salvador Ventura
    Pages 115-127

  12. Importance of Protonation States for the Binding of Ligands to Pharmaceutical Targets

    • Alberto Podjarny, Eduardo Howard
    Pages 129-139

  13. Protein-Protein Interactions: Structures and Druggability

    • David B. Ascher, Harry C. Jubb, Douglas E. V. Pires, Takashi Ochi, Alicia Higueruelo, Tom L. Blundell
    Pages 141-163

  14. Achieving High Quality Ligand Chemistry in Protein-Ligand Crystal Structures for Drug Design

    • Oliver S. Smart, Gérard Bricogne
    Pages 165-181

  15. Molecular Obesity, Potency and Other Addictions in Drug Discovery

    • Michael M. Hann
    Pages 183-196

  16. Adventures in Small Molecule Fragment Screening by X-ray Crystallography

    • Joseph D. Bauman, Disha Patel, Eddy Arnold
    Pages 197-208

  17. Structure-Based Drug Design to Perturb Function of a tRNA-Modifying Enzyme by Active Site and Protein-Protein Interface Inhibition

    • Gerhard Klebe
    Pages 209-221

  18. Molecular Interaction Analysis for Discovery of Drugs Targeting Enzymes and for Resolving Biological Function

    • U. Helena Danielson
    Pages 223-240
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Editors and Affiliations

  • Structural Chemistry Department, Merck & Co, Inc., Kenilworth, USA

    Giovanna Scapin

  • Center for Advanced Biotechnology and Medicine, and Rutgers University, Piscataway, USA

    Disha Patel, Eddy Arnold

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