Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes

Handbook of Chemoinformatics: From Data to Knowledge in 4 Volumes

Editor(s): Johann Gasteiger

Published Online: 5 MAY 2008

Print ISBN: 9783527306800

Online ISBN: 9783527618279

DOI: 10.1002/9783527618279

About this Book

Covering the application of computer-aided methods to chemical problems, such as structural databases, spectra interpretation, predicting chemical properties and molecular shapes, this four-volume work provides both newcomers and advanced users as well as lecturers with a profound and comprehensive overview of this increasingly important field.

Closely related to practice, this handbook leads readers step-by-step through:

  • Representation of molecular structures
  • Data types
  • Databases/Datasources
  • Search methods
  • Methods for data analysis
  • Applications

Table of contents

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  1. Part I: Introduction

  2. Part II: Representation of Chemical Compounds

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  3. Part II: Representation of Chemical Compounds - II.5 Processing Constitutional Information

  4. Part II: Representation of Chemical Compounds - II.7 Representation of 3D Structures

  5. Part III: Representation of Chemical Reactions

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  6. Part IV: The Data

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    2. Chapter 2.1

      Quality Control and Data Analysis (pages 410–422)

      David E. Booth, Thomas L Isenhour, John K. Mahaney, Michael Suh and Christine Wright

  7. Part V: Databases/Data Sources

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  8. Part VI: Searching Chemical Structures

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  9. Part VII: Calculation of Physical and Chemical Data

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  10. Part VIII: Descriptors for Chemical Compounds

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  11. Part IX: Methods for Data Analysis

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  12. Part IX: Methods for Data Analysis - IX.1 Inductive Learning Methods

    1. Chapter 1.3

      Partial Least Squares (PLS) in Cheminformatics (pages 1134–1166)

      Lennart Eriksson, Henrik Antti, Elaine Holmes, Erik Johansson, Torbjörn Lundstedt, John Shockcor and Svante Wold

  13. Part II: Applications

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  14. Part X: Applications - X.1 Prediction of Physical and Chemical Properties

  15. Part X: Applications - X.2 Structure-Spectra Correlations

  16. Part X: Applications - X.3 Chemical Reactions and Synthesis Design

  17. Part X: Applications - X.4 Drug Design

    1. Chapter 4.4

      3D- and nD-QSAR Methods (pages 1576–1603)

      Emilio Xavier Esposito, Anton J. Hopfinger and Jeffry D. Madura

    2. Chapter 4.6

      Molecular Diversity (pages 1640–1686)

      Michael A. Farnum, Renée L Desjarlais and Dimitris K. Agrafiotis

    3. Chapter 4.9

      The Docking Problem (pages 1732–1768)

      Christoph Sotriffer, Martin Stahl and Gerhard Klebe

  18. Part X: Applications - X.5 Chemoinformatics/Bioinformatics

    1. Chapter 5.1

      Prediction of Protein Structure Through Evolution (pages 1789–1811)

      Burkhard Rost, Jinfeng Liu, Dariusz Przybylski, Rajesh Nair, Kazimierz O. Wrzeszczynski, Henry Bigelow and Yanay Ofran

  19. Part XI: Future Directions

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