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 -