Custom cover image
Custom cover image

Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski

Contributor(s): Resource type: Ressourcentyp: Buch (Online)Book (Online)Language: English Publisher: Berlin [u.a.] : De Gruyter, 2013Edition: [Elektronische Ressource]Description: XXIX, 491 S. : Ill., graph. DarstISBN:
  • 9783110300079
  • 9783110300109
  • 9783110254075
Subject(s): Additional physical formats: 9783110254075 | 9783110300079 | Erscheint auch als: Mathematical chemistry and chemoinformatics. Druck-Ausgabe Berlin : De Gruyter, 2014. xxix, 491 SeitenDDC classification:
  • 542/.85#23
  • 540.15115 23
  • 540.15115 22
  • 542/.85 23
MSC: MSC: *92-01 | 92E10 | 00A06 | 05C90 | 05C30RVK: RVK: VE 5300LOC classification:
  • QD39.3.E46
DOI: DOI: 10.1515/9783110254075Online resources: Additional physical formats: Online-Ausg.
Contents:
Includes bibliographical references and index
Summary: 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.PPN: PPN: 771685823Package identifier: Produktsigel: EBA-BACKALL | EBA-CL-CHCOMSGSEN | EBA-CL-MTPY | EBA-DGALL | EBA-EBACKALL | EBA-EBKALL | EBA-ECL-CHCOMSGSEN | EBA-ECL-MTPY | EBA-EEBKALL | EBA-ESTMALL | EBA-STMALL | GBV-deGruyter-alles | ZDB-23-DCM | ZDB-23-DGG | ZDB-23-GBA | ZDB-23-GPS | BSZ-23-EBA-C1UB | EBA-EEBKALL2 | EBA-EBKALL2 | EBA-ESTMALL2 | EBA-EXCL | EBA-STMALL2
No physical items for this record

Restricted Access; Controlled Vocabulary for Access Rights: online access with authorization star

http://purl.org/coar/access_right/c_16ec.

Online-Ausg.

Online-Ausg., 2013. Online-Ressource. Online-Ausg |2013||||||||||

Internet-Zugriff, Adobe Acrobat Reader.

Systemvoraussetzungen: Internet-Zugriff, Adobe Acrobat Reader.

In English

KIT – The University in the Helmholtz Association                         Home | Impressum | Datenschutz | Barrierefreiheit | KIT