Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery by Jürgen BajorathChemoinformatics: Concepts, Methods, and Tools for Drug Discovery by Jürgen Bajorath

Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery

EditorJürgen Bajorath

Paperback | November 10, 2010

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Well-recognized pioneers and investigators from diverse professional environments survey the key concepts in the field, describe cutting-edge methods, and provide exemplary pharmaceutical applications. The authors explain the theory behind the crucial concepts of molecular similarity and diversity, describe the challenging efforts to use chemoinformatics approaches to virtual and high-throughput screening, and illuminate the latest developments in multidimensional QSAR analysis. Other topics of interest include the use of partitioning algorithms and classification methods for analyzing large compound databases, screening sets, and virtual screening for active molecules; different approaches to target class-specific library design; and the generation of a novel class of molecular surface properties descriptors that can be readily calculated from 2D representations of molecular structures. Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery illuminates the conceptual and methodological diversity of this rapidly evolving field and offers instructive examples of cutting-edge applications in the drug discovery process.
Title:Chemoinformatics: Concepts, Methods, and Tools for Drug DiscoveryFormat:PaperbackDimensions:544 pagesPublished:November 10, 2010Publisher:Humana PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:1617374598

ISBN - 13:9781617374593

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Table of Contents

Molecular Similarity MeasuresGerald M. Maggiora and Veerabahu ShanmugasundaramEvaluation of Molecular Similarity and Molecular Diversity Methods Using Biological Activity DataPeter WillettA Web-Based Chemoinformatics System for Drug DiscoveryScott D. Bembenek, Brett A. Tounge, Steven J. Coats, and Charles H. ReynoldsApplication of Chemoinformatics to High Throughput Screening: Practical ConsiderationsChristian N. Parker and Suzanne K. SchreyerStrategies for the Identification and Generation of Informative Compound SetsMichael S. Lajiness and Veerabahu ShanmugasundaramMethods for Applying the Quantitative Structure-Activity Relationship ParadigmEmilio Xavier Esposito, Anton J. Hopfinger, and Jeffry D. Madura3D-LogP: An Alignment-Free 3D Description of Local Lipophilicity for QSAR StudiesJérôme Gomar, Elie Giraud, David Turner, Roger Lahana, and Pierre Alain CarruptDerivation and Applications of Molecular Descriptors Based on Approximate Surface AreaPaul LabuteCell-Based PartitioningLing Xue, Florence L. Stahura, and Jürgen BajorathPartitioning in Binary-Transformed Chemical Descriptor SpacesJeffrey W. Godden and Jürgen BajorathComparison of Methods Based on Diversity and Similarity for Molecule Selection and the Analysis of Drug Discovery DataRaymond L. H. Lam and William J. WelchUsing Recursive Partitioning Analysis to Evaluate Compound Selection MethodsS. Stanley Young and Douglas M. HawkinsDesigning Combinatorial Libraries Optimized on Multiple ObjectivesValerie J. GilletApproaches to Target Class Combinatorial Library DesignDora Schnur, Brett R. Beno, Andrew Good, and Andrew TebbenSimulated Annealing: An Effective Stochastic Optimization Approach to Computational Library DesignWeifan ZhengGenetic Algorithms for Classification of Olfactory StimulantsBarry K. Lavine, Charles E. Davidson, Curt Breneman, and William KaatHow to Describe Chirality and Conformational FlexibilityGordon M. CrippenNovel Scoring Methods in Virtual Ligand ScreeningDaniel PickPrediction of Drug-like Molecular Properties: Modeling Cytochrome P450 InteractionsMehran Jalaie, Rieko Arimoto, Eric Gifford, Sabine Schefzick, and Chris L. WallerIndex

Editorial Reviews

"...a 'how-to' guide to chemoinformatics and how to use it in drug discovery...excellent reference material and is a worthwhile addition to the library of most computational chemists and to medical chemists." - Journal of Medicinal Chemistry