Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships
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1 ed. Berlin: Walter de Gruyter, 2014. 521 p.
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TY - BOOK
T1 - Mathematical Chemistry and Chemoinformatics
T2 - Structure Generation, Elucidation and Quantitative Structure-Property Relationships
AU - Kerber, Adalbert
AU - Laue, Reinhard
AU - Meringer, Markus
AU - Rücker, Christoph
AU - Schymanski, Emma
PY - 2014/1/1
Y1 - 2014/1/1
N2 - 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.
AB - 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.
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=84983584953&partnerID=8YFLogxK
U2 - 10.1515/9783110254075
DO - 10.1515/9783110254075
M3 - Book
SN - 3110300079
SN - 978-3-11-030007-9
BT - Mathematical Chemistry and Chemoinformatics
PB - Walter de Gruyter
CY - Berlin
ER -