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Structure-Based Drug Design

Experimental and Computational Approaches

  • Book
  • © 1998

Overview

Editors:
  1. Penelope W. Codding

    1. Department of Chemistry, University of Victoria, Victoria, Canada

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Part of the book series: NATO Science Series E: (NSSE, volume 352)

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About this book

Structure-Based Drug Design brings together scientists working on different aspects of the subject, demonstrating the necessary collaboration and interdisciplinary approach to this complex area. The focus is on X-ray crystallographic and computational approaches. The general aspects of these approaches are introduced in the first six articles. The remaining articles provide examples of the application of X-ray crystallography, molecular modelling, molecular dynamics, QSAR, database analysis, and homology modelling. The papers cover a wealth of interesting problems in the design of new and enhanced pharmaceuticals.

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Table of contents (24 chapters)

  1. Front Matter

    Pages i-vii
    Download chapter PDF

  2. Steroid Hormone Structure, Receptor Binding and Activity: Empirical Drug Design

    • W. L. Duax, J. F. Griffin
    Pages 1-14

  3. The Cambridge Structural Database System: Conformational Analysis from Crystallographic Data

    • Frank H. Allen, Nigel A. Pitchford
    Pages 15-26

  4. Sar, Scope and Limitations of Molecular Design Approaches

    • Gerd Folkers
    Pages 27-40

  5. Computational Strategies for Modeling Receptor Flexibility in Studies of Receptor-Ligand Interactions

    • R. C. Wade, S. Lüdemann
    Pages 41-52

  6. Application of Machine Learning in Drug Design

    • Ross D. King
    Pages 53-63

  7. 3D Molecular Similarity Methods

    • Douglas C. Rohrer
    Pages 65-76

  8. Collagenase and Family

    • N. Borkakoti, F. K. Winkler, D. H. Williams, A. D’Arcy, K. Bottomley, D. Bradshaw et al.
    Pages 77-85

  9. Drugs Targeting Influenza Virus Neuraminidase

    • P. M. Colman
    Pages 87-93

  10. From Cyclohexane to FK506 — Conformational Analysis by Molecular Dynamics

    • Flemming Steen Jørgensen, Inge Thøger Christensen, Anja Rabijns
    Pages 95-101

  11. The Use of Uncoded α-Amino Acids Residues in Drug Design

    • Ettore Benedetti, Rosa Iacovino, Michele Saviano
    Pages 103-112

  12. Use of the Cambridge Structural Database to Study Non-Covalent Interactions: Towards a Knowledge Base of Intermolecular Interactions

    • Jason C. Cole, Jos P. M. Lommerse, R. Scott Rowland, Robin Taylor, Frank H. Allen
    Pages 113-124

  13. Immunoconjugates as Anti-Cancer Agents

    • Richard Pauptit, Simon Weston, Siân Rowsell, Dean Derbyshire, Alec Tucker
    Pages 125-139

  14. Database Searching using Protein Crystal Structures and Molecular Docking Procedures

    • Thomas F. Hendrickson, Lana Schaffer
    Pages 141-149

  15. Recent Developments in Applying Machine Learning to Drug Design

    • Ross D. King, Michael J. E. Sternberg, Stephen H. Muggleton, Ashwin Srinivasan
    Pages 151-162

  16. Structure-Based Design of Novel Heparin-Like Anticoagulants

    • Peter D. J. Grootenhuis, Constant A. A. van Boeckel
    Pages 163-173

  17. Structure, Mechanism of Action and Inhibition of Dehydrogenase Enzymes

    • W. L. Duax, D. Ghosh, V. Pletnev
    Pages 175-194

  18. In Search of Hypoglycaemic Agents for the Treatment of Non-Insulin Dependent Diabetes Mellitus

    • K. A. Watson
    Pages 195-210

  19. 3D Molecular Similarity Methods

    • Douglas C. Rohrer, Jordi Mestres
    Pages 211-222

  20. Computational Approaches to Modeling Receptor Flexibility Upon Ligand Binding: Application to Interfacially Activated Enzymes

    • R. C. Wade, V. Sobolev, A. R. Ortiz, G. Peters
    Pages 223-232
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Editors and Affiliations

  • Department of Chemistry, University of Victoria, Victoria, Canada

    Penelope W. Codding

Bibliographic Information

  • Book Title: Structure-Based Drug Design

  • Book Subtitle: Experimental and Computational Approaches

  • Editors: Penelope W. Codding

  • Series Title: NATO Science Series E:

  • DOI: https://doi.org/10.1007/978-94-015-9028-0

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 1998

  • Hardcover ISBN: 978-0-7923-5201-3Published: 31 August 1998

  • Softcover ISBN: 978-90-481-5078-6Published: 09 December 2010

  • eBook ISBN: 978-94-015-9028-0Published: 17 April 2013

  • Series ISSN: 0168-132X

  • Edition Number: 1

  • Number of Pages: VIII, 290

  • Topics: Physical Chemistry, Theoretical and Computational Chemistry, Biochemistry, general

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