Format:
XXIX, 491 S.
,
Ill., graph. Darst.
Edition:
[Elektronische Ressource]
Edition:
Online-Ausg. 2013 Online-Ressource Online-Ausg
ISBN:
9783110300079
,
9783110300109
,
9783110254075
Content:
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.
Note:
Differences between the printed and electronic version of the document are possible.. - Unterschiede zwischen dem gedruckten Dokument und der elektronischen Ressource können nicht ausgeschlossen werden
,
Unterschiede zwischen dem gedruckten Dokument und der elektronischen Ressource können nicht ausgeschlossen werden
,
Includes bibliographical references and index
,
Online-Ausg.
,
Internet-Zugriff, Adobe Acrobat Reader.
,
Systemvoraussetzungen: Internet-Zugriff, Adobe Acrobat Reader.
Additional Edition:
ISBN 9783110254075
Additional Edition:
ISBN 9783110300079
Additional Edition:
Erscheint auch als Druck-Ausgabe Kerber, Adalbert, 1939 - Mathematical chemistry and chemoinformatics Berlin : De Gruyter, 2014 ISBN 9783110300079
Language:
English
Subjects:
Chemistry/Pharmacy
Keywords:
Mathematische Chemie
;
Online-Ressource
DOI:
10.1515/9783110254075
URL:
Volltext
(lizenzpflichtig)
Author information:
Kerber, Adalbert 1939-
