Chemoinformatics and computational chemical biology / edited by Jurgen Bajorath. — New York, NY : Humana Press, 2010. – (58.17/M592/v.672)

Contents

    CONTENTS
    
    Contributors
    1 Some Trends in Chem(o)informatics
    2 Molecular Similarity Measures 39
    3 The Ups and Downs of Structure-Activity Landscapes
    4 Computational Analysis of Activity and Selectivity Cliffs 119
    5 Similarity Searching Using 2D Structural Fingerprints 133
    6 Predicting the Performance of Fingerprint Similarity Searching 159
    7 Bayesian Methods in Virtual Screening and Chemical Biology
    8 Reduced Graphs and Their Applications in Chemoinformatics 197
    9 Fragment Descriptors in Structure-Property Modeling and Virtual Screening 213
    10 The Scaffold Tree: An Efficient Navigation in the Scaffold Universe 245
    11 Pharmacophore-Based Virtual Screening
    12 De Novo Drug Design
    13 Classification of Chemical Reactions and Chemoinformatics Processing of Enzymatic Transformations 325
    14 Informatics Approach to the Rational Design of siRNA Libraries 341
    15 Beyond Rhodopsin: G Protein-Coupled Receptor Structure and Modeling Incorporating the [32-adrenergic and Adenosine AZA Crystal Structures 359
    16 Methods for Combinatorial and Parallel Library Design 387
    17 The Interweaving of Cheminformatics and HTS
    18 Computational Systems Chemical Biology
    19 Ligand-Based Approaches to In Silico Pharmacology 489
    20 Molecular Test Systems for Computational Selectivity Studies and Systematic Analysis of Compound Selectivity Profiles 503
    21 Application of Support Vector Machine-Based Ranking Strategies to Search for Target-Selective Compounds 517
    22 What Do We Know?: Simple Statistical Techniques that Help 531
    Index 583