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Chemoinformatics and Computational Chemical Biology

  • Kartonierter Einband
  • 600 Seiten
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This book brings together reviews and methods including, system-directed approaches using small molecules, the design of target-fo... Weiterlesen
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Beschreibung

This book brings together reviews and methods including, 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.


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.

Inhalt

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 Jürgen Bajorath

5. Similarity Searching Using 2D Structural Fingerprints
Peter Willett

6. Predicting the Performance of Fingerprint Similarity Searching
Martin Vogt and Jürgen 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 João 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 ß2-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 Kümmel and Christian N. Parker

18. Computational Systems Chemical Biology
Tudor I. Oprea, Elebeoba E. May, Andrei Leitão, 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 Jürgen Bajorath

21. Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds
Anne Mai Wassermann, Hanna Geppert, and Jürgen Bajorath

22. What Do We Know?: Simple Statistical Techniques that Help
Anthony Nicholls

Produktinformationen

Titel: Chemoinformatics and Computational Chemical Biology
Editor:
EAN: 9781493957934
ISBN: 1493957937
Format: Kartonierter Einband
Herausgeber: Humana Press
Anzahl Seiten: 600
Gewicht: 1112g
Größe: H254mm x B178mm x T32mm
Jahr: 2016
Auflage: Softcover reprint of the original 1st ed. 2011

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