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Mathematical Chemistry and Chemoinformatics - Adalbert Kerber
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Adalbert Kerber:

Mathematical Chemistry and Chemoinformatics - novo libro

2013, ISBN: 9783110300079

[ED: Buch], [PU: De Gruyter], Neuware - More than 20 years of experience in molecular structure generation, from conceptualization through to applications Innovative, interdisciplinary t… mais…

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Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships - Kerber, Adalbert, Laue, Reinhard, Meringer, Markus, Rücker, Christoph, Schymanski, Emma
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Kerber, Adalbert, Laue, Reinhard, Meringer, Markus, Rücker, Christoph, Schymanski, Emma:

Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships - encadernado, livro de bolso

2013, ISBN: 9783110300079

De Gruyter, Hardcover, 520 Seiten, Publiziert: 2013-12-13T00:00:01Z, Produktgruppe: Book, Hersteller-Nr.: 39858256, 1.01 kg, Verkaufsrang: 4402146, Biochemistry, Biological Sciences, Scie… mais…

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Kerber, Adalbert, Reinhard Laue und Markus Meringer:
Mathematical Chemistry and Chemoinformatics Structure Generation, Elucidation and Quantitative Structure-Property Relationships - encadernado, livro de bolso

2013

ISBN: 3110300079

[EAN: 9783110300079], Gebraucht, guter Zustand, [SC: 0.0], [PU: De Gruyter], MOLECULAR DESCRIPTOR,MATHEMATICAL CHEMISTRY,MOLECULAR STRUCTURE GENERATION,MOLECULAR GRAPH,CHEMOINFORMATICS,MA… mais…

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Mathematical Chemistry and Chemoinformatics Structure Generation, Elucidation and Quantitative Structure-Property Relationships - Adalbert Kerber, Reinhard Laue, Markus Meringer
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Adalbert Kerber, Reinhard Laue, Markus Meringer:
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2013, ISBN: 9783110300079

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Mathematical Chemistry and Chemoinformatics Structure Generation, Elucidation and Quantitative Structure-Property Relationships - Kerber, Adalbert, Reinhard Laue und Markus Meringer
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Kerber, Adalbert, Reinhard Laue und Markus Meringer:
Mathematical Chemistry and Chemoinformatics Structure Generation, Elucidation and Quantitative Structure-Property Relationships - livro usado

2013, ISBN: 9783110300079

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Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships
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Número ISBN:

9783110300079


Mathematical Chemistry And Chemoinformatics by Kerber, Adalbert Et. Al., 9783110300079, De Gruyter, 2014, Hardcover

Dados detalhados do livro - Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships


EAN (ISBN-13): 9783110300079
ISBN (ISBN-10): 3110300079
Livro de capa dura
Ano de publicação: 2013
Editor/Editora: De Gruyter

Livro na base de dados desde 2014-01-23T22:17:49+00:00 (Lisbon)
Página de detalhes modificada pela última vez em 2024-01-20T08:32:23+00:00 (Lisbon)
Número ISBN/EAN: 9783110300079

Número ISBN - Ortografia alternativa:
3-11-030007-9, 978-3-11-030007-9
Ortografia alternativa e termos de pesquisa relacionados:
Autor do livro: christoph lau, rucker, rück, meri, sabeaen, schymanski christoph adalbert meringer reinhard kerber markus rücker emma laue, mering, kerb
Título do livro: mathematical structure, property, chemoinformatics mathematical chemistry, kerber

Dados da editora

Autor: Adalbert Kerber; Reinhard Laue; Markus Meringer; Christoph Rücker; Emma Schymanski
Título: Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships
Editora: De Gruyter
491 Páginas
Ano de publicação: 2013-12-13
Berlin/Boston
Impresso / Feito em
Peso: 1,013 kg
Língua: Inglês
179,95 € (DE)
179,95 € (AT)
Available
124 b/w ill., 70 b/w tbl.

BB; Hardcover, Softcover / Chemie/Theoretische Chemie; Angewandte Mathematik; Verstehen; MAT003000 MATHEMATICS / Applied; MAT008000 MATHEMATICS / Discrete Mathematics; MAT036000 MATHEMATICS / Combinatorics; SCI013010 SCIENCE / Chemistry / Analytic; TEC009010 Technology & Engineering / Chemical & Biochemical; Discrete mathematics; Combinatorics & graph theory; Applied mathematics; Analytical chemistry; Quantum & theoretical chemistry; Chemical engineering; Chemie; Mathematical Chemistry; Chemoinformatics; Molecular Structure Generation; Mass Spectrometry; Mathematical Chemistry; Chemoinformatics; Molecular Structure Generation; Mass Spectrometry; Molecular Graph; Combinatorial Chemistry; Molecular Descriptor; Quantitative Structure-Property Relationship; Molecular Structure Elucidation; Mass Spectra Classification; Quanten- und theoretische Chemie; DV-gestützte Biologie/Bioinformatik; EA

Chapter 1: Molecules in silico1.1 Graphs, labeled and unlabeled 1.2 Molecular graphs, constitutional isomers 1.3 SummaryChapter 2: Substructures, reactions, descriptors2.1 Substructures 2.2 Molecular substructures 2.3 Chemical reactions 2.4 Mesomerism 2.5 Existing chemical compounds 2.6 Molecular descriptors 2.7 SummaryChapter 3: Chirality3.1 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 SummaryChapter 4: Stereoisomers4.1 Stereoisomers 4.2 Radon partitions 4.3 Binary Grassmann-Plücker relations 4.4 An example, cyclohexane 4.5 SummaryChapter 5: Molecular structure generation5.1 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 SummaryChapter 6: Supervised statistical learning6.1 Variables and predicting functions 6.2 Models for predicting functions 6.3 SummaryChapter 7: Structure-property relationships7.1 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 SummaryChapter 8: Molecular structure elucidation8.1 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 SummaryChapter 9: Case studies of CASE9.1 Automated structure elucidation with MOLGEN-MS 9.2 Calculated properties to improve CASE 9.3 Examples of CASE at workChapter 10: Appendix10.1 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
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