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Mathematical Chemistry and Chemoinformatics

Kerber, Adalbert and Laue, Reinhard and Meringer, Markus and Rücker, Christoph and Schymanski, Emma L. (2013) Mathematical Chemistry and Chemoinformatics. De Gruyter. ISBN 978-3-11-025407-5.

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Official URL: http://www.degruyter.com/view/product/185915


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.

Item URL in elib:https://elib.dlr.de/86428/
Document Type:Book
Title:Mathematical Chemistry and Chemoinformatics
AuthorsInstitution or Email of AuthorsAuthor's ORCID iDORCID Put Code
Meringer, MarkusUNSPECIFIEDhttps://orcid.org/0000-0001-8526-2429UNSPECIFIED
Schymanski, Emma L.Eawag - Swiss Federal Institute of Aquatic Science and TechnologyUNSPECIFIEDUNSPECIFIED
Date:12 December 2013
Refereed publication:No
Open Access:No
Gold Open Access:No
In ISI Web of Science:No
Page Range:pp. 1-491
Publisher:De Gruyter
Keywords:Mathematical Chemistry; Chemoinformatics; Molecular Structure Generation; Mass Spectrometry; Molecular Graph; Combinatorial Chemistry; Molecular Descriptor; Quantitative Structure-Property Relationship; Molecular Structure Elucidation; Mass Spectra Classification
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:Earth Observation
DLR - Research area:Raumfahrt
DLR - Program:R EO - Earth Observation
DLR - Research theme (Project):R - Vorhaben Entwicklung von Atmosphärenprozessoren (old)
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Meringer, Dr.rer.nat. Markus
Deposited On:18 Dec 2013 15:38
Last Modified:28 Mar 2023 23:41

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