Kerber, Adalbert und Laue, Reinhard und Meringer, Markus und Rücker, Christoph und Schymanski, Emma L. (2013) Mathematical Chemistry and Chemoinformatics. De Gruyter. ISBN 978-3-11-025407-5.
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Offizielle URL: http://www.degruyter.com/view/product/185915
Kurzfassung
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.
elib-URL des Eintrags: | https://elib.dlr.de/86428/ | ||||||||||||||||||||||||
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Dokumentart: | Lehr- oder Fachbuch | ||||||||||||||||||||||||
Titel: | Mathematical Chemistry and Chemoinformatics | ||||||||||||||||||||||||
Autoren: |
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Datum: | 12 Dezember 2013 | ||||||||||||||||||||||||
Referierte Publikation: | Nein | ||||||||||||||||||||||||
Open Access: | Nein | ||||||||||||||||||||||||
Gold Open Access: | Nein | ||||||||||||||||||||||||
In SCOPUS: | Nein | ||||||||||||||||||||||||
In ISI Web of Science: | Nein | ||||||||||||||||||||||||
Seitenbereich: | Seiten 1-491 | ||||||||||||||||||||||||
Verlag: | De Gruyter | ||||||||||||||||||||||||
ISBN: | 978-3-11-025407-5 | ||||||||||||||||||||||||
Status: | veröffentlicht | ||||||||||||||||||||||||
Stichwörter: | 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 - Forschungsbereich: | Luftfahrt, Raumfahrt und Verkehr | ||||||||||||||||||||||||
HGF - Programm: | Raumfahrt | ||||||||||||||||||||||||
HGF - Programmthema: | Erdbeobachtung | ||||||||||||||||||||||||
DLR - Schwerpunkt: | Raumfahrt | ||||||||||||||||||||||||
DLR - Forschungsgebiet: | R EO - Erdbeobachtung | ||||||||||||||||||||||||
DLR - Teilgebiet (Projekt, Vorhaben): | R - Vorhaben Entwicklung von Atmosphärenprozessoren (alt) | ||||||||||||||||||||||||
Standort: | Oberpfaffenhofen | ||||||||||||||||||||||||
Institute & Einrichtungen: | Institut für Methodik der Fernerkundung > Atmosphärenprozessoren | ||||||||||||||||||||||||
Hinterlegt von: | Meringer, Dr.rer.nat. Markus | ||||||||||||||||||||||||
Hinterlegt am: | 18 Dez 2013 15:38 | ||||||||||||||||||||||||
Letzte Änderung: | 28 Mär 2023 23:41 |
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