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Chemoinformatics and Computational Chemical Biology.

Author: Jürgen Bajorath; Jèurgen Bajorath
Publisher: Totowa, NJ : Humana Press : Imprint: Humana Press, 2011.
Series: Methods in Molecular Biology, Methods and Protocols, 672.
Edition/Format:   eBook : Document : EnglishView all editions and formats
Summary:
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  Read more...
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Additional Physical Format: Print version:
Chemoinformatics and Computational Chemical Biology.
New York, NY : Humana Press, 2010
(OCoLC)669000963
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Jürgen Bajorath; Jèurgen Bajorath
ISBN: 1607618389 9781607618386 9781607618393 1607618397
OCLC Number: 990728519
Language Note: English.
Notes: Bibliographic Level Mode of Issuance: Monograph.
Description: 1 online resource (x, 588 pages 150 illustrations, 13 illustrations in color.).
Contents: Some Trends in Chem(o)informatics / Wendy A. Warr --
Molecular Similarity Measures / Gerald M. Maggiora and Veerabahu Shanmugasundaram --
The Ups and Downs of Structure-Activity Landscapes / Rajarshi Guha --
Computational Analysis of Activity and Selectivity Cliffs / Lisa Peltason and Jurgen Bajorath --
Similarity Searching Using 2D Structural Fingerprints / Peter Willett --
Predicting the Performance of Fingerprint Similarity Searching / Martin Vogt and Jurgen Bajorath --
Bayesian Methods in Virtual Screening and Chemical Biology / Andreas Bender --
Reduced Graphs and Their Applications in Chemoinformatics / Kristian Birchall and Valerie J. Gillet --
Fragment Descriptors in Structure-Property Modeling and Virtual Screening / Alexandre Varnek --
The Scaffold Tree: An Efficient Navigation in the Scaffold Universe / Peter Ertl, Ansgar Schuffenhauer, and Steffen Renner --
Pharmacophore-Based Virtual Screening / Dragos Horvath --
De Novo Drug Design / Markus Hartenfeller and Gisbert Schneider --
Classification of Chemical Reactions and Chemoinformatics Processing of Enzymatic Transformations / Diogo A.R.S. Latino and Joao Aires-de-Sousa --
Informatics Approach to the Rational Design of siRNA Libraries / Jerry O. Ebalunode, Charles Jagun, and Weifan Zheng --
Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the b2-adrenergic and Adenosine A2A Crystal Structures / Andrew J. Tebben and Dora M. Schnur --
Methods for Combinatorial and Parallel Library Design / Dora M. Schnur, Brett R. Beno, Andrew J. Tebben, and Cullen Cavallaro --
The Interweaving of Cheminformatics and HTS / Anne Kummel and Christian N. Parker --
Computational Systems Chemical Biology / Tudor I. Oprea, Elebeoba E. May, Andrei Leitao, and Alexander Tropsha --
Ligand-Based Approaches to In Silico Pharmacology / David Vidal, Ricard Garcia-Serna, and Jordi Mestres --
Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles / Dagmar Stumpfe, Eugen Lounkine, and Jurgen Bajorath --
Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds / Anne Mai Wassermann, Hanna Geppert, and Jurgen Bajorath --
What Do We Know?: Simple Statistical Techniques that Help / Anthony Nicholls.
Series Title: Methods in Molecular Biology, Methods and Protocols, 672.
Other Titles: Methods in Molecular Biology, Volume 672

Abstract:

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  Read more...

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