Chemoinformatics and Computational Chemical Biology, Softcover reprint of the original 1st ed. 2011 Methods in Molecular Biology Series, Vol. 672

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.

Features detailed contributions from researchers who have shaped the chemoinformatics field Reflects classic techniques for chemoinformatics and chemical biology as well as cutting-edge methodologies Includes easy to use information and clear advice to guide readers toward successful implementation Includes supplementary material: sn.pub/extras