Kooperativer Bibliotheksverbund

UID:

Format: XXIX, 491 S. : , zahlr. Ill. und graph. Darst.

ISBN: 978-3-11-030007-9 , 978-3-11-030010-9

Note: Includes bibliographical references and index

Additional Edition: Erscheint auch als Online-Ausgabe ISBN 978-3-11-025407-5

Language: English

Subjects: Chemistry/Pharmacy

Keywords: Mathematische Chemie ; Computational chemistry

URL: Inhaltsverzeichnis

URL: Inhaltstext

URL: Inhaltstext

Author information: Kerber, Adalbert 1939-

UID:

Format: 1 online resource(xxix,491p.) : , illustrations.

Edition: Electronic reproduction. Berlin/Boston : De Gruyter. Mode of access: World Wide Web.

Edition: System requirements: Web browser.

Edition: Access may be restricted to users at subscribing institutions.

ISBN: 9783110254075

Content: This work provides an introduction to mathematical modeling of molecules and its applications (structure generation, elucidation, evaluation; QSAR/QSPR etc.).It contains exercises and explanations of software packages in chemoinformatics that can be used directly via an online login code. It is aimed at users of structure generation and corresponding methods, but also for teaching and learning chemoinformatics and for software designers.

Note: Frontmatter -- , Preface -- , Contents -- , List of figures -- , List of figures -- , List of symbols -- , Introduction and outline -- , 1. Basics of graphs and molecular graphs -- , 2. Advanced properties of molecular graphs -- , 3. Chirality -- , 4. Stereoisomers -- , 5. Molecular structure generation -- , 6. Supervised statistical learning -- , 7. Quantitative structure–property relationships -- , 8. Molecular structure elucidation -- , 9. Case studies of CASE -- , A. Lists of molecular descriptors -- , B. Substructures for MS classifiers -- , C. Molecular formulas by mass and ion type -- , D. Isomers by mass and molecular formula -- , Bibliography -- , Index. , Also available in print edition. , In English.

Additional Edition: ISBN 9783110300079

Additional Edition: ISBN 9783110300109

Language: English

DOI: 10.1515/9783110254075

URL: https://doi.org/10.1515/9783110254075

UID:

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

URL: Volltext  (lizenzpflichtig)

URL: lizenzpflichtig

URL: Cover

URL: Inhaltstext

URL: Cover

Author information: Kerber, Adalbert 1939-