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" Handbook of chemoinformatics algorithms / "
edited by Jean-Loup Faulon, Andreas Bender
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BL
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| Record Number
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642708
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dltt
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| Title & Author
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Handbook of chemoinformatics algorithms /\ edited by Jean-Loup Faulon, Andreas Bender
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| Series Statement
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Chapman & Hall/CRC mathematical and computational biology series
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| Page. NO
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xii, 440 pages :: illustrations,; 25 cm
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| ISBN
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9781420082920
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: 1420082922
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| Bibliographies/Indexes
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Includes bibliographical references and index
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| Contents
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Representing two-dimensional (2D) chemical structures with molecular graphs / Ovidiu Ivanciuc -- Algorithms to store and retrieve two-dimensional (2D) chemical structures / Milind Misra and Jean-Loup Faulon -- Three dimensional (3D) molecular representations / Egon L. Willighagen -- Molecular descriptors / Nikolas Fechner, Georg Hinselmann, and Jörg Kurt Wegner -- Ligand- and structure-based virtual screening / Robert D. Clark and Diana C. Roe -- Predictive quantitative structure--activity relationships modeling: data preparation and the general modeling workflow / Alexander Tropsha and Alexander Golbraikh -- Predictive quantitative structure--activity relationships modeling: development and validation of QSAR models / Alexander Tropsha and Alexander Golbraikh -- Structure enumeration and sampling / Markus Meringer -- Computer-aided molecular design: inverse design / Donald P. Visco, Jr. -- Computer-aided molecular design: de novo design / Diana C. Roe -- Reaction network generation / Jean-Loup Faulon and Pablo Carbonell -- Open source chemoinformatics software and database technologies / Rajarshi Guha -- Sequence alignment algorithms: applications to glycans and trees and tree-like structures / Tatsuya Akutsu -- Machine learning-based bioinformatics algorithms: application to chemicals / Shawn Martin -- Using systems biology techniques to determine metabolic fluxes and metabolite pool sizes / Fangping Mu ... [and others]
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| Subject
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Cheminformatics, Handbooks, manuals, etc
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Algorithms
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Graph theory
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| Dewey Classification
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542/.85
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| LC Classification
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QD39.3.E46H357 2010
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| Added Entry
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Faulon, Jean-Loup
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Bender, Andreas,1976-
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