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Mathematical Chemistry and Chemoinformatics - Adalbert Kerber
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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… Altro …

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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:

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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… Altro …

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

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… Altro …

NOT NEW BOOK. Costi di spedizione:Versandkostenfrei. (EUR 0.00) Buchpark, Trebbin, Germany [83435977] [Rating: 5 (von 5)]
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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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Kerber, Adalbert, Reinhard Laue und Markus Meringer:
Mathematical Chemistry and Chemoinformatics Structure Generation, Elucidation and Quantitative Structure-Property Relationships - libri usati

2013, ISBN: 9783110300079

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Dettagli del libro
Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships
Autore:
Titolo:
ISBN:

9783110300079


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

Informazioni dettagliate del libro - Mathematical Chemistry and Chemoinformatics: Structure Generation, Elucidation and Quantitative Structure-Property Relationships


EAN (ISBN-13): 9783110300079
ISBN (ISBN-10): 3110300079
Copertina rigida
Anno di pubblicazione: 2013
Editore: De Gruyter

Libro nella banca dati dal 2014-01-23T23:17:49+01:00 (Zurich)
Pagina di dettaglio ultima modifica in 2024-01-20T09:32:23+01:00 (Zurich)
ISBN/EAN: 9783110300079

ISBN - Stili di scrittura alternativi:
3-11-030007-9, 978-3-11-030007-9
Stili di scrittura alternativi e concetti di ricerca simili:
Autore del libro : christoph lau, rucker, rück, meri, sabeaen, schymanski christoph adalbert meringer reinhard kerber markus rücker emma laue, mering, kerb
Titolo del libro: mathematical structure, property, chemoinformatics mathematical chemistry, kerber

Dati dell'editore

Autore: Adalbert Kerber; Reinhard Laue; Markus Meringer; Christoph Rücker; Emma Schymanski
Titolo: Mathematical Chemistry and Chemoinformatics - Structure Generation, Elucidation and Quantitative Structure-Property Relationships
Editore: De Gruyter
491 Pagine
Anno di pubblicazione: 2013-12-13
Berlin/Boston
Stampato / Fatto in
Peso: 1,013 kg
Lingua: Inglese
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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