Mathematical Chemistry and Chemoinformatics

Structure Generation, Elucidation and Quantitative Structure-Property Relationships
Buch | Hardcover
XXIX, 491 Seiten
2013
De Gruyter (Verlag)
978-3-11-030007-9 (ISBN)
179,95 inkl. MwSt
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.

A.Kerber, R.Laue, U. Bayreuth; M.Meringer, DLR Oberpfaffenhofen; C.Rücker, Leuphana U. Lüneburg; E.Schymanski, EAWAG Dübendorf

Chapter 1: Molecules in silico
1.1 Graphs, labeled and unlabeled 1.2 Molecular graphs, constitutional isomers 1.3 Summary
Chapter 2: Substructures, reactions, descriptors
2.1 Substructures 2.2 Molecular substructures 2.3 Chemical reactions 2.4 Mesomerism 2.5 Existing chemical compounds 2.6 Molecular descriptors 2.7 Summary
Chapter 3: Chirality
3.1 Orientation and chirality 3.2 Permutational isomers 3.3 Permutational isomers by content, in particular by racemic content 3.4 Enumeration by symmetry 3.5 Constructive aspects 3.6 Summary
Chapter 4: Stereoisomers
4.1 Stereoisomers 4.2 Radon partitions 4.3 Binary Grassmann-Plücker relations 4.4 An example, cyclohexane 4.5 Summary
Chapter 5: Molecular structure generation
5.1 Formula based molecular generation 5.2 Reaction based structure generation 5.3 Examples: Combinatorial libraries 5.4 Generic structural formulas 5.5 Example: Patents in chemistry 5.6 Canonizing molecules and graphs 5.7 Data structure for molecular graphs 5.8 Summary
Chapter 6: Supervised statistical learning
6.1 Variables and predicting functions 6.2 Models for predicting functions 6.3 Summary
Chapter 7: Structure-property relationships
7.1 Optimization of experiments in combinatorial chemistry 7.2 The use of molecular descriptors 7.3 Quantitative structure--property relationships 7.4 Example: Boiling points of alkanes 7.5 Example: Physical density of propyl acrylates 7.6 Example: Antibacterial activity of quinolones 7.7 Remarks on the real library 7.8 Summary
Chapter 8: Molecular structure elucidation
8.1 Spectroscopic methods 8.2 The principle of automated molecular structure elucidation 8.3 Basics of mass spectrometry 8.4 Ranking functions for mass spectra 8.5 Classification of mass spectra 8.6 Automated structure elucidation via MS 8.7 High resolution MS 8.8 Molecular formulas from high-resolution MS and MS/MS 8.9 Summary
Chapter 9: Case studies of CASE
9.1 Automated structure elucidation with MOLGEN-MS 9.2 Calculated properties to improve CASE 9.3 Examples of CASE at work
Chapter 10: Appendix
10.1 Lists of molecular descriptors 10.2 Substructures for MS classifiers 10.3 Molecular formulas, according to mass and ion type 10.4 Isomers, by formula and mass 10.5 Summary

Erscheint lt. Verlag 13.12.2013
Zusatzinfo 124 b/w ill., 70 b/w tbl.
Verlagsort Berlin/Boston
Sprache englisch
Maße 170 x 240 mm
Gewicht 1008 g
Themenwelt Informatik Weitere Themen Bioinformatik
Mathematik / Informatik Mathematik Angewandte Mathematik
Naturwissenschaften Chemie Physikalische Chemie
Schlagworte Chemoinformatics • combinatorial chemistry • Mass Spectra Classification • Mass Spectrometry • Mathematical Chemistry • Mathematical Chemistry; Chemoinformatics; Molecular Structure Generation; Mass Spectrometry; Molecular Graph; Combinatorial Chemistry; Molecular Descriptor; Quantitative Structure-Property Relationship; Molecular Structure Elucidation; Mass Spectra Classif • Mathematische Chemie • Molecular Descriptor • molecular graph • Molecular Structure Elucidation • Molecular Structure Generation • Quantitative Structure-Property Relationship
ISBN-10 3-11-030007-9 / 3110300079
ISBN-13 978-3-11-030007-9 / 9783110300079
Zustand Neuware
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