Screen LibraryMathematical chemistry and chemoinformatics : structure generation, elucidation and quantitative structure-property relationships /
This work provides an introduction to mathematical modeling of molecules and its applications (structure generation, elucidation, evaluation; QSAR/QSPR etc.).It contains exercises and explanations of software packages in chemoinformatics that can be used directly via an online login code. It is aime...
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| Main Authors: | |
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| Corporate Authors: | |
| Group Author: | ; ; ; |
| Published: |
De Gruyter,
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| Publisher Address: | Berlin/Boston : |
| Publication Dates: | [2014] |
| Literature type: | eBook |
| Language: | English |
| Subjects: | |
| Online Access: |
http://dx.doi.org/10.1515/9783110254075 http://www.degruyter.com/doc/cover/9783110254075.jpg |
| Summary: |
This work provides an introduction to mathematical modeling of molecules and its applications (structure generation, elucidation, evaluation; QSAR/QSPR etc.).It contains exercises and explanations of software packages in chemoinformatics that can be used directly via an online login code. It is aimed at users of structure generation and corresponding methods, but also for teaching and learning chemoinformatics and for software designers. |
| Carrier Form: |
1 online resource(xxix, 491pages) : illustrations Also available in print edition. |
| ISBN: | 9783110254075（electronic bk.） |
| Index Number: | QD39 |
| CLC: | O6-051 |
| Contents: |
Frontmatter -- Preface -- Contents -- List of figures -- 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 -- Index. |