Book Volume 672 2011

Chemoinformatics and Computational Chemical Biology

Editors:

ISBN: 978-1-60761-838-6 (Print) 978-1-60761-839-3 (Online)

Table of contents (22 protocols)

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  1. Front Matter

    Pages i-x

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    Protocol

    Pages 1-37

    Some Trends in Chem(o)informatics

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    Protocol

    Pages 39-100

    Molecular Similarity Measures

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    Protocol

    Pages 101-117

    The Ups and Downs of Structure–Activity Landscapes

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    Protocol

    Pages 119-132

    Computational Analysis of Activity and Selectivity Cliffs

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    Protocol

    Pages 133-158

    Similarity Searching Using 2D Structural Fingerprints

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    Protocol

    Pages 159-173

    Predicting the Performance of Fingerprint Similarity Searching

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    Protocol

    Pages 175-196

    Bayesian Methods in Virtual Screening and Chemical Biology

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    Protocol

    Pages 197-212

    Reduced Graphs and Their Applications in Chemoinformatics

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    Protocol

    Pages 213-243

    Fragment Descriptors in Structure–Property Modeling and Virtual Screening

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    Protocol

    Pages 245-260

    The Scaffold Tree: An Efficient Navigation in the Scaffold Universe

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    Protocol

    Pages 261-298

    Pharmacophore-Based Virtual Screening

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    Protocol

    Pages 299-323

    De Novo Drug Design

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    Protocol

    Pages 325-340

    Classification of Chemical Reactions and Chemoinformatic Processing of Enzymatic Transformations

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    Protocol

    Pages 341-358

    Informatics Approach to the Rational Design of siRNA Libraries

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    Protocol

    Pages 359-386

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

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    Protocol

    Pages 387-434

    Methods for Combinatorial and Parallel Library Design

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    Protocol

    Pages 435-457

    The Interweaving of Cheminformatics and HTS

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    Protocol

    Pages 459-488

    Computational Systems Chemical Biology

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    Protocol

    Pages 489-502

    Ligand-Based Approaches to In Silico Pharmacology

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    Protocol

    Pages 503-515

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

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