Research Catalog

Title

Chemoinformatics and computational chemical biology / edited by Jürgen Bajorath.

Publication

New York, NY : Humana Press, 2010.

Items in the Library & Off-site

Details

Additional Authors

Bajorath, Jürgen

Description

x, 588 p. : ill. (some col.); 27 cm.

Series Statement

• Springer protocols
• Methods in molecular biology ; 672

Uniform Title

• Springer protocols (Series)
• Methods in molecular biology (Clifton, N.J.) ; v. 672.

Subjects

• Combinatorial Chemistry Techniques > methods
• Chemistry, Pharmaceutical > methods
• Cheminformatics

Bibliography (note)

• Includes bibliographical references and index.

Contents

1. Some Trends in Chem (o)informatics / Wendy A. Warr -- 2. Molecular Similarity Measures / Veerababu Shanmugasundaram -- 3. The Ups and Downs of Structure-Activity Landscapes / Rajarshi Guba -- 4. Computational Analysis of Activity and Selectivity Cliffs / Jurgen Bajorath -- 5. Similarity Searching Using 2D Structural Fingerprints / Peter Willett -- 6. Predicting the Performance of Fingerprint Similarity Searching / Jurgen Bajorath -- 7. Bayesian Methods in Virtual Screening and Chemical Biology / Andreas Bender -- 8. Reduced Graphs and Their Applications in Chemoinformatics / Valerie J. Gillet -- 9. Fragment Descriptors in Structure-Property Modeling and Virtual Screening / Alexandre Varnek -- 10. The Scaffold Tree: An Efficient Navigation in the Scaffold Universe / Steffen Renner -- 11. Pharmacophore-Based Virtual Screening / Dragos Horvath -- 12. De Novo Drug Design / Gisbert Schneider -- 13. Classification of Chemical Reactions and Chemoinformatics Processing of Enzymatic Transformations / Joao Aires-de-Sousa -- 14. Informatics Approach to the Rational Design of siRNA Libraries / Weifan Zheng -- 15. Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the β2-adrenergic and Adenosine A2A Crystal Structures / Dora M. Schnur -- 16. Methods for Combinatorial and Parallel Library Design / Cullen Cavallaro -- 17. The Interweaving of Cheminformatics and HTS / Christian N. Parker -- 18. Computational Systems Chemical Biology / Alexander Tropsha -- 19. Ligand-Based Approaches to In Silico Pharmacology / Jordi Mestres -- 20. Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles / Jurgen Bajorath -- 21. Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds / Jurgen Bajorath -- 22. What Do We Know?: Simple Statistical Techniques that Help / Anthony Nicholls.

ISBN

• 9781607618386
• 1607618389

OCLC

• ocn669000963
• 669000963
• SCSB-8855235

Owning Institutions

Columbia University Libraries