Chemoinformatics and computational chemical biology
著者
書誌事項
Chemoinformatics and computational chemical biology
（Methods in molecular biology / John M. Walker, series editor, 672）（Springer protocols）
Humana Press, 2011, c2010
- : softcover
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注記
"Softcover re-print of the hardcover 1st edition 2011"--T.p. verso
Includes bibliographical references and index
内容説明・目次
内容説明
Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular Biology (TM) series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area.
Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.
目次
1. Some Trends in Chem(o)informatics
Wendy A. Warr
2. Molecular Similarity Measures
Gerald M. Maggiora and Veerabahu Shanmugasundaram
3. The Ups and Downs of Structure-Activity Landscapes
Rajarshi Guha
4. Computational Analysis of Activity and Selectivity Cliffs
Lisa Peltason and Jurgen Bajorath
5. Similarity Searching Using 2D Structural Fingerprints
Peter Willett
6. Predicting the Performance of Fingerprint Similarity Searching
Martin Vogt and Jurgen Bajorath
7. Bayesian Methods in Virtual Screening and Chemical Biology
Andreas Bender
8. Reduced Graphs and Their Applications in Chemoinformatics
Kristian Birchall and 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
Peter Ertl, Ansgar Schuffenhauer, and Steffen Renner
11. Pharmacophore-Based Virtual Screening
Dragos Horvath
12. De novo Drug Design
Markus Hartenfeller and Gisbert Schneider
13. Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations
Diogo A.R.S. Latino and Joao Aires-de-Sousa
14. Informatics Approach to the Rational Design of siRNA Libraries
Jerry O. Ebalunode, Charles Jagun, and Weifan Zheng
15. Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the 2-adrenergic and Adenosine A2A Crystal Structures
Andrew J. Tebben and Dora M. Schnur
16. Methods for Combinatorial and Parallel Library Design
Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro
17. The Interweaving of Cheminformatics and HTS
Anne Kummel and Christian N. Parker
18. Computational Systems Chemical Biology
Tudor I. Oprea, Elebeoba E. May, Andrei Leitao, and Alexander Tropsha
19. Ligand-Based Approaches to In Silico Pharmacology
David Vidal, Ricard Garcia-Serna, and Jordi Mestres
20. Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles
Dagmar Stumpfe, Eugen Lounkine, and Jurgen Bajorath
21. Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds
Anne Mai Wassermann, Hanna Geppert, and Jurgen Bajorath
22. What Do We Know?: Simple Statistical Techniques that Help
Anthony Nicholls
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