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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Yes, you can access Mathematical Chemistry and Chemoinformatics by Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski in PDF and/or ePUB format, as well as other popular books in Physical Sciences & Chemistry. We have over one million books available in our catalogue for you to explore.

Information

Publisher

De Gruyter

Year

2013

ISBN

9783110254075

Edition

Topic

Physical Sciences

Subtopic

Chemistry

Index

Chemistry

Preface
Contents
List of figures
List of tables
List of symbols
Introduction and outline
1 Basics of graphs and molecular graphs
2 Advanced properties of molecular graphs
3 Chirality
4 Stereoisomers
5 Molecular structure generation
6 Supervised statistical learning
7 Quantitative structure–property relationships
8 Molecular structure elucidation
9 Case studies of CASE
A Lists of molecular descriptors
B Substructures for MS classifiers
C Molecular formulas by mass and ion type
D Isomers by mass and molecular formula
Bibliography
List of abbreviations
Index