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Chemoinformatics and computational chemical biology / edited by Jürgen Bajorath.

Contributor(s): Bajorath, Jürgen [editor.].
Material type: materialTypeLabelBookSeries: Springer protocols; Methods in molecular biology ; 672.Publisher: New York ; Springer : Humana Press / Springer Science, c.2011Description: x, 588 p. : ill. (some col.) ; 27 cm.ISBN: 9781607618386 (alk. paper); 1607618389 (alk. paper).Subject(s): Cheminformatics | Computational Biology -- methods -- Laboratory Manuals | Biochemistry -- methods -- Laboratory Manuals | Combinatorial Chemistry Techniques -- methods | Chemistry, Pharmaceutical -- methods | | Engineering, Chemical Generalities November2018Genre/Form: -- Reading bookAdditional physical formats: Online version:: Chemoinformatics and computational chemical biology.DDC classification: 542.85
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 J�urgen Bajorath -- Similarity searching using 2D structural fingerprints / Peter Willett -- Predicting the performance of fingerprint similarity searching / Martin Vogt and J�urgen 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 Jo�ao 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 [beta]2-adrenergic and adenosine Ab2sa 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 K�ummel and Christian N. Parker -- Computational systems chemical biology / Tudor I. Oprea, Elebeoba E. May, Andrei Leit�ao, and Alexander Tropsha -- Ligand-based approaches to in silico pharmacology / David Vidal, Ricard Garcia-Serna, and Jordi Mestres -- Molecular test systems for cmputational selectivity studies and systematic analysis of compound selectivity profiles / Dagmar Stumpfe, Eugen Lounkine, and J�urgen Bajorath -- Application of support vector machine-based ranking strategies to search for target-selective compounds / Anne Mai Wassermann, Hanna Geppert, and J�urgen Bajorath -- What do we know? : simple statistical techniques that help / Anthony Nicholls.
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 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.
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Item type Current location Collection Call number Status Date due Barcode Item holds
Book - Borrowing Book - Borrowing Central Library
First floor
Baccah 542.85 CHE (Browse shelf) Available 000043741
Total holds: 0

Includes bibliographical references and index.

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 J�urgen Bajorath -- Similarity searching using 2D structural fingerprints / Peter Willett -- Predicting the performance of fingerprint similarity searching / Martin Vogt and J�urgen 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 Jo�ao 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 [beta]2-adrenergic and adenosine Ab2sa 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 K�ummel and Christian N. Parker -- Computational systems chemical biology / Tudor I. Oprea, Elebeoba E. May, Andrei Leit�ao, and Alexander Tropsha -- Ligand-based approaches to in silico pharmacology / David Vidal, Ricard Garcia-Serna, and Jordi Mestres -- Molecular test systems for cmputational selectivity studies and systematic analysis of compound selectivity profiles / Dagmar Stumpfe, Eugen Lounkine, and J�urgen Bajorath -- Application of support vector machine-based ranking strategies to search for target-selective compounds / Anne Mai Wassermann, Hanna Geppert, and J�urgen Bajorath -- What do we know? : simple statistical techniques that help / Anthony Nicholls.

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.

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