Chemoinformatics

Concepts, Methods, and Tools for Drug Discovery

Editors:

ISBN: 978-1-58829-261-2 (Print) 978-1-59259-802-1 (Online)

Table of contents (19 protocols)

  1. Front Matter

    Pages i-xiii

  2. No Access

    Book Protocol

    Pages 1-50

    Molecular Similarity Measures

  3. No Access

    Book Protocol

    Pages 51-63

    Evaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity Data

  4. No Access

    Book Protocol

    Pages 65-84

    A Web-Based Chemoinformatics System for Drug Discovery

  5. No Access

    Book Protocol

    Pages 85-110

    Application of Chemoinformatics to High-Throughput Screening

  6. No Access

    Book Protocol

    Pages 111-129

    Strategies for the Identification and Generation of Informative Compound Sets

  7. No Access

    Book Protocol

    Pages 131-213

    Methods for Applying the Quantitative Structure-Activity Relationship Paradigm

  8. No Access

    Book Protocol

    Pages 215-260

    3D-LogP

  9. No Access

    Book Protocol

    Pages 261-278

    Derivation and Applications of Molecular Descriptors Based on Approximate Surface Area

  10. No Access

    Book Protocol

    Pages 279-289

    Cell-Based Partitioning

  11. No Access

    Book Protocol

    Pages 291-300

    Partitioning in Binary-Transformed Chemical Descriptor Spaces

  12. No Access

    Book Protocol

    Pages 301-315

    Comparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery Data

  13. No Access

    Book Protocol

    Pages 317-334

    Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods

  14. No Access

    Book Protocol

    Pages 335-354

    Designing Combinatorial Libraries Optimized on Multiple Objectives

  15. No Access

    Book Protocol

    Pages 355-377

    Approaches to Target Class Combinatorial Library Design

  16. No Access

    Book Protocol

    Pages 379-398

    Simulated Annealing

  17. No Access

    Book Protocol

    Pages 399-425

    Genetic Algorithms for Classification of Olfactory Stimulants

  18. No Access

    Book Protocol

    Pages 427-438

    How to Describe Chirality and Conformational Flexibility

  19. No Access

    Book Protocol

    Pages 439-447

    Novel Scoring Methods in Virtual Ligand Screening

  20. No Access

    Book Protocol

    Pages 449-520

    Prediction of Drug-Like Molecular Properties

  21. Back Matter

    Pages 521-524