3D QSAR in Drug Design

Recent Advances

Editors:

ISBN: 978-0-7923-4791-0 (Print) 978-0-306-46858-2 (Online)

Table of contents (16 chapters)

  1. Front Matter

    Pages i-ix

  2. 3D QSAR Methodology CoMFA and Related Approaches

    1. No Access

      Chapter

      Pages 3-23

      3D QSAR: Current State, Scope, and Limitations

    2. No Access

      Chapter

      Pages 25-39

      Recent Progress in CoMFA Methodology and Related Techniques

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      Chapter

      Pages 41-56

      Improving the Predictive Quality of CoMFA Models

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      Chapter

      Pages 57-69

      Cross-Validated R2 Guided Region Selection for CoMFA Studies

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      Chapter

      Pages 71-86

      GOLPE-Guided Region Selection

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      Chapter

      Pages 87-104

      Comparative Molecular Similarity Indices Analysis: CoMSIA

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      Chapter

      Pages 105-113

      Alternative Partial Least-Squares (PLS) Algorithms

  3. Receptor Models and Other 3D QSAR Approaches

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      Chapter

      Pages 117-133

      Receptor Surface Models

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      Chapter

      Pages 135-157

      Pseudoreceptor Modelling in Drug Design: Applications of Yak and PrGen

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      Chapter

      Pages 159-166

      Genetically Evolved Receptor Models (GERM) as a 3D QSAR Tool

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      Chapter

      Pages 167-182

      3D QSAR of Flexible Molecules Using Tensor Representation

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      Chapter

      Pages 183-196

      Comparative Molecular Moment Analysis (CoMMA)

  4. 3D QSAR Applications

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      Chapter

      Pages 199-213

      The CoMFA Steroids as a Benchmark Dataset for Development of 3D QSAR Methods

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      Chapter

      Pages 215-231

      Molecular Similarity Characterization Using CoMFA

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      Chapter

      Pages 233-255

      Building a Bridge between G-Protein-Coupled Receptor Modelling, Protein Crystallography and 3D QSAR Studies for Ligand Design

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      Chapter

      Pages 257-315

      A Critical Review of Recent CoMFA Applications

  5. Back Matter

    Pages 317-353