Chemoinformatics and Computational Chemical Biology 1st Edition by Jurgen Bajorath ISBN 1607618389 9781607618386

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Product details:

ISBN 10: 1607618389

ISBN 13: 9781607618386

Author: Jürgen Bajorath

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™ 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.

Table of contents:

1. Some Trends in Chem(o)informatics

2. Molecular Similarity Measures

3. The Ups and Downs of Structure-Activity Landscapes

4. Computational Analysis of Activity and Selectivity Cliffs

5. Similarity Searching Using 2D Structural Fingerprints

6. Predicting the Performance of Fingerprint Similarity Searching

7. Bayesian Methods in Virtual Screening and Chemical Biology

8. Reduced Graphs and Their Applications in Chemoinformatics

9. Fragment Descriptors in Structure-Property Modeling and Virtual Screening

10. The Scaffold Tree: An Efficient Navigation in the Scaffold Universe

11. Pharmacophore-Based Virtual Screening

12. De novo Drug Design

13. Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations

14. Informatics Approach to the Rational Design of siRNA Libraries

15. Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the β2-adrenergic and Adenosine A2A Crystal Structures

16. Methods for Combinatorial and Parallel Library Design

17. The Interweaving of Cheminformatics and HTS

18. Computational Systems Chemical Biology

19. Ligand-Based Approaches to In Silico Pharmacology

20. Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles

21. Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds

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

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Tags: Jurgen Bajorath, Chemoinformatics, Computational, Chemical Biology