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Mathematical Chemistry andChemoinformatics. Structure Generation,

Elucidation and Quantitative Structure-

Property Relationships.

BOOK · DECEMBER 2013

DOI: 10.1515/9783110254075

CITATION

1

5 AUTHORS, INCLUDING:

Adalbert Kerber

University of Bayreuth

118 PUBLICATIONS  1,410 CITATIONS 

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Reinhard Laue

University of Bayreuth

109 PUBLICATIONS  626 CITATIONS 

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Markus Meringer

German Aerospace Center (DLR)

65 PUBLICATIONS  612 CITATIONS 

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Emma Louise Schymanski

Eawag: Das Wasserforschungs-Institut des …

28 PUBLICATIONS  301 CITATIONS 

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Available from: Markus Meringer

Retrieved on: 25 August 2015

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

MATHEMATICALCHEMISTRY AND

CHEMOINFORMATICSStructure Generation, Elucidation and Quantitative

Structure-Property Relationships

u More than 20 years of experience in molecular structure generation, from

conceptualization through to applications

u Innovative, interdisciplinary text demonstrating example queries with

software packages such as MOLGEN-online

u 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.

A.Kerber, R.Laue, U. Bayreuth; M.Meringer, DLR Oberpfaffenhofen;

C.Rücker, Leuphana U. Lüneburg; E.Schymanski, EAWAG Dübendorf 

Approx. xxix, 491 pages

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Date of Publication:

December 2013

Language of Publication:

English

Subjects:

Chemistry u Analytical Chemistry

Mathematics u Applied Mathematics

Mathematics u Combinatorics and Graph Theory

Chemistry u Theoretical and Computational

Chemistry

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