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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Place / Publishing House: | Berlin ;, Boston : : De Gruyter, , [2013] ©2014 |
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Kerber, Adalbert, author. aut http://id.loc.gov/vocabulary/relators/aut Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. Berlin ; Boston : De Gruyter, [2013] ©2014 1 online resource (491 p.) text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda restricted access http://purl.org/coar/access_right/c_16ec online access with authorization star 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. Mode of access: Internet via World Wide Web. In English. Description based on online resource; title from PDF title page (publisher's Web site, viewed 17. Dez 2021) Cheminformatics. Chemistry Mathematics. Chemoinformatics. Mass Spectrometry. Mathematical Chemistry. Molecular Structure Generation. SCIENCE / Chemistry / General. bisacsh Combinatorial Chemistry. Mass Spectra Classification. Molecular Descriptor. Molecular Graph. Molecular Structure Elucidation. Quantitative Structure-Property Relationship. Laue, Reinhard, author. aut http://id.loc.gov/vocabulary/relators/aut Meringer, Markus, author. aut http://id.loc.gov/vocabulary/relators/aut Rücker, Christoph, author. aut http://id.loc.gov/vocabulary/relators/aut Schymanski, Emma, author. aut http://id.loc.gov/vocabulary/relators/aut Title is part of eBook package: De Gruyter DGBA Backlist Complete English Language 2000-2014 PART1 9783110238570 Title is part of eBook package: De Gruyter DGBA Backlist Physical Sciences 2000-2014 (EN) 9783110238518 Title is part of eBook package: De Gruyter DGBA Physical Sciences 2000 - 2014 9783110637212 ZDB-23-GPS Title is part of eBook package: De Gruyter E-BOOK GESAMTPAKET / COMPLETE PACKAGE 2013 9783110317350 ZDB-23-DGG Title is part of eBook package: De Gruyter E-BOOK PACKAGE CHEMISTRY, MATERIALS SC., BIOL., GEOSC. 2013 9783110317176 Title is part of eBook package: De Gruyter E-BOOK PAKET CHEMIE, MATERIALWISS., BIOLOGIE, GEOWISS. 2013 9783110317169 ZDB-23-DCM print 9783110300079 https://doi.org/10.1515/9783110254075 https://www.degruyter.com/isbn/9783110254075 Cover https://www.degruyter.com/document/cover/isbn/9783110254075/original |
language |
English |
format |
eBook |
author |
Kerber, Adalbert, Kerber, Adalbert, Laue, Reinhard, Meringer, Markus, Rücker, Christoph, Schymanski, Emma, |
spellingShingle |
Kerber, Adalbert, Kerber, Adalbert, Laue, Reinhard, Meringer, Markus, Rücker, Christoph, Schymanski, Emma, Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / |
author_facet |
Kerber, Adalbert, Kerber, Adalbert, Laue, Reinhard, Meringer, Markus, Rücker, Christoph, Schymanski, Emma, Laue, Reinhard, Laue, Reinhard, Meringer, Markus, Meringer, Markus, Rücker, Christoph, Rücker, Christoph, Schymanski, Emma, Schymanski, Emma, |
author_variant |
a k ak a k ak r l rl m m mm c r cr e s es |
author_role |
VerfasserIn VerfasserIn VerfasserIn VerfasserIn VerfasserIn VerfasserIn |
author2 |
Laue, Reinhard, Laue, Reinhard, Meringer, Markus, Meringer, Markus, Rücker, Christoph, Rücker, Christoph, Schymanski, Emma, Schymanski, Emma, |
author2_variant |
r l rl m m mm c r cr e s es |
author2_role |
VerfasserIn VerfasserIn VerfasserIn VerfasserIn VerfasserIn VerfasserIn VerfasserIn VerfasserIn |
author_sort |
Kerber, Adalbert, |
title |
Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / |
title_sub |
Structure Generation, Elucidation and Quantitative Structure-Property Relationships / |
title_full |
Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |
title_fullStr |
Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |
title_full_unstemmed |
Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |
title_auth |
Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / |
title_new |
Mathematical Chemistry and Chemoinformatics : |
title_sort |
mathematical chemistry and chemoinformatics : structure generation, elucidation and quantitative structure-property relationships / |
publisher |
De Gruyter, |
publishDate |
2013 |
physical |
1 online resource (491 p.) |
isbn |
9783110254075 9783110238570 9783110238518 9783110637212 9783110317350 9783110317176 9783110317169 9783110300079 |
callnumber-first |
Q - Science |
callnumber-subject |
QD - Chemistry |
callnumber-label |
QD39 |
callnumber-sort |
QD 239.3 E46 K47 42014 |
url |
https://doi.org/10.1515/9783110254075 https://www.degruyter.com/isbn/9783110254075 https://www.degruyter.com/document/cover/isbn/9783110254075/original |
illustrated |
Not Illustrated |
dewey-hundreds |
500 - Science |
dewey-tens |
540 - Chemistry |
dewey-ones |
542 - Techniques, equipment & materials |
dewey-full |
542/.85 |
dewey-sort |
3542 285 |
dewey-raw |
542/.85 |
dewey-search |
542/.85 |
doi_str_mv |
10.1515/9783110254075 |
oclc_num |
864831246 |
work_keys_str_mv |
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status_str |
n |
ids_txt_mv |
(DE-B1597)179220 (OCoLC)864831246 |
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hierarchy_parent_title |
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is_hierarchy_title |
Mathematical Chemistry and Chemoinformatics : Structure Generation, Elucidation and Quantitative Structure-Property Relationships / |
container_title |
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