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Kerber, Adalbert / Laue, Reinhard / Meringer, Markus / Rücker, Christoph / Schymanski, Emma

Mathematical Chemistry and Chemoinformatics

Structure Generation, Elucidation and Quantitative Structure-Property Relationships

    139,95 € / $196.00 / £127.00*

    eBook (PDF)
    Publication Date:
    December 2013
    Copyright year:
    2014
    ISBN
    978-3-11-025407-5
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    Overview

    Aims and Scope

    • More than 20 years of experience in molecular structure generation, from conceptualization through to applications
    • Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online
    • Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation.

    Aims and Scope

    This work provides an introduction to mathematical modeling of molecules and the resulting applications (structure generation, structure elucidation, QSAR/QSPR etc.). Most chemists have experimented with some software that represents molecules in an electronic form, and such models and applications are of increasing interest in diverse and growing fields such as drug discovery, environmental science and metabolomics. Furthermore, structure generation remains the only way to systematically create molecules that are not (yet) present in a database. This book starts with the mathematical theory behind representing molecules, explaining chemical concepts in mathematical terms and providing exercises that can be completed online. The later chapters cover applications of the theory, with detailed explanations on QSPR and QSAR investigations and finally structure elucidation combining mass spectrometry and structure generation. This book is aimed in particular at the users of structure generation methods and corresponding techniques, but also for those interested in teaching and learning mathematical chemistry, and for software designers in chemoinformatics.

    Supplementary Information

    Details

    24.0 x 17.0 cm
    Approx. xxix, 491 pages
    124 Fig. 70 Tables
    Language:
    English
    Type of Publication:
    Monograph
    Keyword(s):
    Mathematical Chemistry; Chemoinformatics; Molecular Structure Generation; Mass Spectrometry; Molecular Graph; Combinatorial Chemistry; Molecular Descriptor; Quantitative Structure-Property Relationship; Molecular Structure Elucidation; Mass Spectra Classification

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    More ...

    A.Kerber, R.Laue, U. Bayreuth; M.Meringer, DLR Oberpfaffenhofen; C.Rücker, Leuphana U. Lüneburg; E.Schymanski, EAWAG Dübendorf

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