Chemoinformatics and Computational Chemical Biology

Buch | Softcover

588 Seiten

2016 | Softcover reprint of the original 1st ed. 2011
Humana Press Inc. (Verlag)
978-1-4939-5793-4 (ISBN)

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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.

Some Trends in Chem(o)informatics.- Molecular Similarity Measures.- The Ups and Downs of Structure-Activity Landscapes.- Computational Analysis of Activity and Selectivity Cliffs.- Similarity Searching Using 2D Structural Fingerprints.- Predicting the Performance of Fingerprint Similarity Searching.- Bayesian Methods in Virtual Screening and Chemical Biology.- Reduced Graphs and Their Applications in Chemoinformatics.- Fragment Descriptors in Structure-Property Modeling and Virtual Screening.- The Scaffold Tree: An Efficient Navigation in the Scaffold Universe.- Pharmacophore-Based Virtual Screening.- De novo Drug Design.- Classification of Chemical Reactions and Chemoinformatics Approaches to Enzymatic Transformations.- Informatics Approach to the Rational Design of siRNA Libraries.- Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the β2-adrenergic and Adenosine A2A Crystal Structures.- Methods for Combinatorial and Parallel Library Design.- The Interweaving of Cheminformatics and HTS.- Computational Systems Chemical Biology.- Ligand-Based Approaches to In Silico Pharmacology.- Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles.- Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds.- What Do We Know?: Simple Statistical Techniques that Help.

Erscheinungsdatum	19.08.2017
Reihe/Serie	Methods in Molecular Biology ; 672
Zusatzinfo	X, 588 p.
Verlagsort	Totowa, NJ
Sprache	englisch
Maße	178 x 254 mm
Themenwelt	Mathematik / Informatik ► Informatik ► Theorie / Studium
	Informatik ► Weitere Themen ► Bioinformatik
	Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie
	Naturwissenschaften ► Chemie ► Analytische Chemie
ISBN-10	1-4939-5793-7 / 1493957937
ISBN-13	978-1-4939-5793-4 / 9781493957934
Zustand	Neuware