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Title Handbook of chemoinformatics algorithms / edited by Jean-Loup Faulon, Andreas Bender
Published Boca Raton, FL : Chapman & Hall/CRC, [2010]
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Description 1 online resource (xii, 440 pages) : illustrations
Series Chapman & Hall/CRC mathematical and computational biology series
Chapman and Hall/CRC mathematical & computational biology series.
Contents Ch. 1. Representing two-dimensional (2D) chemical structures with molecular graphs / Ovidiu Ivanciuc -- ch. 2. Algorithms to store and retrieve two-dimensional (2D) chemical structures / Milind Misra and Jean-Loup Faulon -- ch. 3. Three-dimensional (3D) molecular representations / Egon L. Willighagen -- ch. 4. Molecular descriptors / Nikolas Fechner, Georg Hinselmann, and Jèorg Kurt Wegner -- ch. 5. Ligand- and structure-based virtual screening / Robert D. Clark and Diana C. Roe -- ch. 6. Predictive quantitative structure-activity relationships modeling : data preparation and the general modeling workflow / Alexander Tropsha and Alexander Golbraikh -- ch. 7. Predictive quantitative structure-activity relationships modeling : development and validation of QSAR models / Alexander Tropsha and Alexander Golbraikh
Summary Describing the characteristics and limitations of key algorithms, this book covers various aspects of chemoinformatics, including structure representation, molecular descriptors, similarity search, virtual screening, and structure-property model generation and validation
Bibliography Includes bibliographical references and index
Notes Print version record
Subject Algorithms.
Cheminformatics -- Handbooks, manuals, etc.
Graph theory.
Genre/Form Handbooks and manuals.
Handbooks and manuals.
Form Electronic book
Author Bender, Andreas, 1976-
Faulon, Jean-Loup.
ISBN 142008299X (electronic bk.)
9781420082999 (electronic bk.)