Mathematical Chemistry and Chemoinformatics : : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / / Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski.
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...
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Superior document: | Title is part of eBook package: De Gruyter DGBA Backlist Complete English Language 2000-2014 PART1 |
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Place / Publishing House: | Berlin ;, Boston : : De Gruyter, , [2013] ©2014 |
Year of Publication: | 2013 |
Language: | English |
Online Access: | |
Physical Description: | 1 online resource (491 p.) |
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Summary: | 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. |
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Format: | Mode of access: Internet via World Wide Web. |
ISBN: | 9783110254075 9783110238570 9783110238518 9783110637212 9783110317350 9783110317176 9783110317169 |
DOI: | 10.1515/9783110254075 |
Access: | restricted access |
Hierarchical level: | Monograph |
Statement of Responsibility: | Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |