UID:
almahu_9949244028202882
Format:
1 online resource (491 p.)
ISBN:
9783110254075
,
9783110238570
Content:
More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary text demonstrating example queries with software packages such as MOLGEN-online Detailed explanations on establishing QSPRs and QSARs as well as structure elucidation using mass spectrometry and structure generation. Aims and Scope 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:
Mode of access: Internet via World Wide Web.
,
In English.
In:
DGBA Backlist Complete English Language 2000-2014 PART1, De Gruyter, 9783110238570
In:
DGBA Backlist Physical Sciences 2000-2014 (EN), De Gruyter, 9783110238518
In:
DGBA Physical Sciences 2000 - 2014, De Gruyter, 9783110637212
In:
E-BOOK GESAMTPAKET / COMPLETE PACKAGE 2013, De Gruyter, 9783110317350
In:
E-BOOK PACKAGE CHEMISTRY, MATERIALS SC., BIOL., GEOSC. 2013, De Gruyter, 9783110317176
In:
E-BOOK PAKET CHEMIE, MATERIALWISS., BIOLOGIE, GEOWISS. 2013, De Gruyter, 9783110317169
Additional Edition:
ISBN 9783110300079
Language:
English
Subjects:
Chemistry/Pharmacy
DOI:
10.1515/9783110254075
URL:
https://doi.org/10.1515/9783110254075
URL:
https://www.degruyter.com/isbn/9783110254075
URL:
Volltext
(lizenzpflichtig)
