Mathematical 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 aim...
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| Main Authors: | , , , , |
|---|---|
| Format: | Electronic eBook |
| Language: | English |
| Published: |
Berlin ; Boston :
Walter de Gruyter GmbH & Co., KG,
[2014]
|
| Subjects: | |
| Online Access: | DE-862 DE-863 |
| 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. |
| Physical Description: | 1 online resource (xxx, 491 pages) : illustrations (some color) |
| Bibliography: | Includes bibliographical references (pages 460-474) and index. |
| ISBN: | 9783110254075 3110254077 |
Staff View
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| 100 | 1 | |a Kerber, Adalbert, |e author. |1 https://id.oclc.org/worldcat/entity/E39PCjDpHXgBTBrPPGwJRHCjP3 |0 http://id.loc.gov/authorities/names/n81076907 | |
| 245 | 1 | 0 | |a Mathematical chemistry and chemoinformatics : |b structure generation, elucidation, and quantitative structure-property relationships / |c by Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |
| 264 | 1 | |a Berlin ; |a Boston : |b Walter de Gruyter GmbH & Co., KG, |c [2014] | |
| 264 | 4 | |c ©2014 | |
| 300 | |a 1 online resource (xxx, 491 pages) : |b illustrations (some color) | ||
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| 504 | |a Includes bibliographical references (pages 460-474) and index. | ||
| 588 | 0 | |a Online resource; title from PDF title page (De Gruyter, viewed on December 10, 2013). | |
| 505 | 0 | |a Preface; Contents; List of figures; List of tables; List of symbols; Introduction and outline; 1 Basics of graphs and molecular graphs; 1.1 Graphs; 1.1.1 Labeled graphs; 1.1.2 Unlabeled graphs; 1.2 Molecular graphs, constitutional isomers; 1.2.1 Atom states in organic chemistry; 1.2.2 Constitutional isomers; 1.2.3 The existence of molecular graphs; 1.3 Group actions on molecular graphs; 1.3.1 Counting unlabeled structures; 1.3.2 Counting by weight; 1.3.3 Constructive methods; 1.3.4 Generating samples; 2 Advanced properties of molecular graphs; 2.1 Substructures. | |
| 505 | 8 | |a 2.1.1 Graph-theoretical elements2.1.2 Subgraphs and their embeddings; 2.2 Molecular substructures; 2.2.1 Ambiguous molecular graphs; 2.2.2 Substructure restrictions; 2.3 Chemical reactions; 2.4 Mesomerism; 2.5 Existing chemical compounds; 2.6 Molecular descriptors; 2.6.1 Arithmetical descriptors; 2.6.2 Topological descriptors; 2.6.3 Geometrical descriptors; 3 Chirality; 3.1 Orientation and chirality; 3.1.1 Barycentric placement of molecules in space; 3.1.2 Symmetry operations, the point group; 3.1.3 Chirality and handedness; 3.2 Permutational isomers; 3.2.1 Counting permutational isomers. | |
| 505 | 8 | |a 3.2.2 Permutational isomers by content3.2.3 Enumeration by symmetry; 3.2.4 Constructive aspects; 4 Stereoisomers; 4.1 Basic stereochemistry; 4.1.1 Symmetry, the orientational automorphism group; 4.1.2 Partial orientation functions (POFs); 4.1.3 Generation of abstract POFs; 4.1.4 Tests for chemical realizability; 4.2 Radon partitions; 4.3 Binary Grassmann-Plücker relations; 4.4 Chemical conformation and cyclohexane; 4.5 Perspectives; 5 Molecular structure generation; 5.1 Formula-based structure generation; 5.1.1 Orderly generation of simple graphs; 5.1.2 Introducing constraints. | |
| 505 | 8 | |a 5.1.3 Variations and refinements5.1.4 From simple graphs to multigraphs; 5.1.5 Applying the Homomorphism Principle; 5.1.6 Orderly generation; 5.1.7 Beyond orderly generation; 5.2 Constrained generation and fuzzy formulas; 5.2.1 Restrictions for a molecular formula; 5.2.2 Structural restrictions; 5.3 Reaction-based structure generation; 5.3.1 Libraries of permutational isomers; 5.3.2 Attaching substituents to a central molecule; 5.3.3 Generation using the network principle; 5.3.4 Generation of MS fragments; 5.3.5 Construction using the network principle; 5.3.6 Combinatorial libraries. | |
| 505 | 8 | |a 5.3.7 Ugi's seven component reaction5.4 Generic structural formulas; 5.4.1 A simple generic structural formula; 5.4.2 Patents in chemistry; 5.5 Canonizing molecular graphs; 5.5.1 Initial classification; 5.5.2 Iterative refinement; 5.5.3 Labeling by backtracking; 5.5.4 Pruning the backtrack tree; 5.5.5 Profiting from symmetry; 5.6 Data structures for molecular graphs; 6 Supervised statistical learning; 6.1 Variables and predicting functions; 6.1.1 Regression and classification; 6.1.2 Validation of the predicting function; 6.1.3 Preprocessing of data; 6.1.4 Selection of variables. | |
| 520 | |a 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. | ||
| 650 | 0 | |a Cheminformatics. |0 http://id.loc.gov/authorities/subjects/sh2003001403 | |
| 650 | 0 | |a Chemistry |x Mathematics. |0 http://id.loc.gov/authorities/subjects/sh2005000963 | |
| 650 | 0 | |a Chemistry |x Data processing. |0 http://id.loc.gov/authorities/subjects/sh2003006495 | |
| 650 | 6 | |a Chimio-informatique. | |
| 650 | 7 | |a SCIENCE |x Chemistry |x General. |2 bisacsh | |
| 650 | 7 | |a Chemistry |x Data processing |2 fast | |
| 650 | 7 | |a Cheminformatics |2 fast | |
| 650 | 7 | |a Chemistry |x Mathematics |2 fast | |
| 700 | 1 | |a Laue, Reinhard, |e author. |1 https://id.oclc.org/worldcat/entity/E39PCjHvyBjhGxh448w6qKqQpX |0 http://id.loc.gov/authorities/names/n82160976 | |
| 700 | 1 | |a Meringer, Markus, |e author. |1 https://id.oclc.org/worldcat/entity/E39PBJwmTPhxBFxmqVjJ7W4Xh3 |0 http://id.loc.gov/authorities/names/n2013037254 | |
| 700 | 1 | |a Rücker, Christoph, |e author. |1 https://id.oclc.org/worldcat/entity/E39PCjxWFXQ6qJHGHDr3Bq87QC |0 http://id.loc.gov/authorities/names/n2013037255 | |
| 700 | 1 | |a Schymanski, Emma, |d 1980- |e author. |1 https://id.oclc.org/worldcat/entity/E39PCjGqtdXt43Y4JbqCV6Trbd |0 http://id.loc.gov/authorities/names/n2013037256 | |
| 776 | 0 | 8 | |i Print version: |a Kerber, Adalbert. |t Mathematical chemistry and chemoinformatics. |d Berlin ; Boston : Walter de Gruyter GmbH & Co., KG, [2013] |z 9783110300079 |w (DLC) 2013025481 |w (OCoLC)853287143 |
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Record in the Search Index
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| author | Kerber, Adalbert Laue, Reinhard Meringer, Markus Rücker, Christoph Schymanski, Emma, 1980- |
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| author_facet | Kerber, Adalbert Laue, Reinhard Meringer, Markus Rücker, Christoph Schymanski, Emma, 1980- |
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| contents | Preface; Contents; List of figures; List of tables; List of symbols; Introduction and outline; 1 Basics of graphs and molecular graphs; 1.1 Graphs; 1.1.1 Labeled graphs; 1.1.2 Unlabeled graphs; 1.2 Molecular graphs, constitutional isomers; 1.2.1 Atom states in organic chemistry; 1.2.2 Constitutional isomers; 1.2.3 The existence of molecular graphs; 1.3 Group actions on molecular graphs; 1.3.1 Counting unlabeled structures; 1.3.2 Counting by weight; 1.3.3 Constructive methods; 1.3.4 Generating samples; 2 Advanced properties of molecular graphs; 2.1 Substructures. 2.1.1 Graph-theoretical elements2.1.2 Subgraphs and their embeddings; 2.2 Molecular substructures; 2.2.1 Ambiguous molecular graphs; 2.2.2 Substructure restrictions; 2.3 Chemical reactions; 2.4 Mesomerism; 2.5 Existing chemical compounds; 2.6 Molecular descriptors; 2.6.1 Arithmetical descriptors; 2.6.2 Topological descriptors; 2.6.3 Geometrical descriptors; 3 Chirality; 3.1 Orientation and chirality; 3.1.1 Barycentric placement of molecules in space; 3.1.2 Symmetry operations, the point group; 3.1.3 Chirality and handedness; 3.2 Permutational isomers; 3.2.1 Counting permutational isomers. 3.2.2 Permutational isomers by content3.2.3 Enumeration by symmetry; 3.2.4 Constructive aspects; 4 Stereoisomers; 4.1 Basic stereochemistry; 4.1.1 Symmetry, the orientational automorphism group; 4.1.2 Partial orientation functions (POFs); 4.1.3 Generation of abstract POFs; 4.1.4 Tests for chemical realizability; 4.2 Radon partitions; 4.3 Binary Grassmann-Plücker relations; 4.4 Chemical conformation and cyclohexane; 4.5 Perspectives; 5 Molecular structure generation; 5.1 Formula-based structure generation; 5.1.1 Orderly generation of simple graphs; 5.1.2 Introducing constraints. 5.1.3 Variations and refinements5.1.4 From simple graphs to multigraphs; 5.1.5 Applying the Homomorphism Principle; 5.1.6 Orderly generation; 5.1.7 Beyond orderly generation; 5.2 Constrained generation and fuzzy formulas; 5.2.1 Restrictions for a molecular formula; 5.2.2 Structural restrictions; 5.3 Reaction-based structure generation; 5.3.1 Libraries of permutational isomers; 5.3.2 Attaching substituents to a central molecule; 5.3.3 Generation using the network principle; 5.3.4 Generation of MS fragments; 5.3.5 Construction using the network principle; 5.3.6 Combinatorial libraries. 5.3.7 Ugi's seven component reaction5.4 Generic structural formulas; 5.4.1 A simple generic structural formula; 5.4.2 Patents in chemistry; 5.5 Canonizing molecular graphs; 5.5.1 Initial classification; 5.5.2 Iterative refinement; 5.5.3 Labeling by backtracking; 5.5.4 Pruning the backtrack tree; 5.5.5 Profiting from symmetry; 5.6 Data structures for molecular graphs; 6 Supervised statistical learning; 6.1 Variables and predicting functions; 6.1.1 Regression and classification; 6.1.2 Validation of the predicting function; 6.1.3 Preprocessing of data; 6.1.4 Selection of variables. |
| ctrlnum | (OCoLC)865012006 |
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| discipline | Chemie / Pharmazie |
| format | Electronic eBook |
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| id | ZDB-4-EBA-ocn865012006 |
| illustrated | Illustrated |
| indexdate | 2025-03-18T14:21:30Z |
| institution | BVB |
| isbn | 9783110254075 3110254077 |
| language | English |
| oclc_num | 865012006 |
| open_access_boolean | |
| owner | MAIN DE-862 DE-BY-FWS DE-863 DE-BY-FWS |
| owner_facet | MAIN DE-862 DE-BY-FWS DE-863 DE-BY-FWS |
| physical | 1 online resource (xxx, 491 pages) : illustrations (some color) |
| psigel | ZDB-4-EBA FWS_PDA_EBA ZDB-4-EBA |
| publishDate | 2014 |
| publishDateSearch | 2014 |
| publishDateSort | 2014 |
| publisher | Walter de Gruyter GmbH & Co., KG, |
| record_format | marc |
| spelling | Kerber, Adalbert, author. https://id.oclc.org/worldcat/entity/E39PCjDpHXgBTBrPPGwJRHCjP3 http://id.loc.gov/authorities/names/n81076907 Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / by Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. Berlin ; Boston : Walter de Gruyter GmbH & Co., KG, [2014] ©2014 1 online resource (xxx, 491 pages) : illustrations (some color) text txt rdacontent computer c rdamedia online resource cr rdacarrier Includes bibliographical references (pages 460-474) and index. Online resource; title from PDF title page (De Gruyter, viewed on December 10, 2013). Preface; Contents; List of figures; List of tables; List of symbols; Introduction and outline; 1 Basics of graphs and molecular graphs; 1.1 Graphs; 1.1.1 Labeled graphs; 1.1.2 Unlabeled graphs; 1.2 Molecular graphs, constitutional isomers; 1.2.1 Atom states in organic chemistry; 1.2.2 Constitutional isomers; 1.2.3 The existence of molecular graphs; 1.3 Group actions on molecular graphs; 1.3.1 Counting unlabeled structures; 1.3.2 Counting by weight; 1.3.3 Constructive methods; 1.3.4 Generating samples; 2 Advanced properties of molecular graphs; 2.1 Substructures. 2.1.1 Graph-theoretical elements2.1.2 Subgraphs and their embeddings; 2.2 Molecular substructures; 2.2.1 Ambiguous molecular graphs; 2.2.2 Substructure restrictions; 2.3 Chemical reactions; 2.4 Mesomerism; 2.5 Existing chemical compounds; 2.6 Molecular descriptors; 2.6.1 Arithmetical descriptors; 2.6.2 Topological descriptors; 2.6.3 Geometrical descriptors; 3 Chirality; 3.1 Orientation and chirality; 3.1.1 Barycentric placement of molecules in space; 3.1.2 Symmetry operations, the point group; 3.1.3 Chirality and handedness; 3.2 Permutational isomers; 3.2.1 Counting permutational isomers. 3.2.2 Permutational isomers by content3.2.3 Enumeration by symmetry; 3.2.4 Constructive aspects; 4 Stereoisomers; 4.1 Basic stereochemistry; 4.1.1 Symmetry, the orientational automorphism group; 4.1.2 Partial orientation functions (POFs); 4.1.3 Generation of abstract POFs; 4.1.4 Tests for chemical realizability; 4.2 Radon partitions; 4.3 Binary Grassmann-Plücker relations; 4.4 Chemical conformation and cyclohexane; 4.5 Perspectives; 5 Molecular structure generation; 5.1 Formula-based structure generation; 5.1.1 Orderly generation of simple graphs; 5.1.2 Introducing constraints. 5.1.3 Variations and refinements5.1.4 From simple graphs to multigraphs; 5.1.5 Applying the Homomorphism Principle; 5.1.6 Orderly generation; 5.1.7 Beyond orderly generation; 5.2 Constrained generation and fuzzy formulas; 5.2.1 Restrictions for a molecular formula; 5.2.2 Structural restrictions; 5.3 Reaction-based structure generation; 5.3.1 Libraries of permutational isomers; 5.3.2 Attaching substituents to a central molecule; 5.3.3 Generation using the network principle; 5.3.4 Generation of MS fragments; 5.3.5 Construction using the network principle; 5.3.6 Combinatorial libraries. 5.3.7 Ugi's seven component reaction5.4 Generic structural formulas; 5.4.1 A simple generic structural formula; 5.4.2 Patents in chemistry; 5.5 Canonizing molecular graphs; 5.5.1 Initial classification; 5.5.2 Iterative refinement; 5.5.3 Labeling by backtracking; 5.5.4 Pruning the backtrack tree; 5.5.5 Profiting from symmetry; 5.6 Data structures for molecular graphs; 6 Supervised statistical learning; 6.1 Variables and predicting functions; 6.1.1 Regression and classification; 6.1.2 Validation of the predicting function; 6.1.3 Preprocessing of data; 6.1.4 Selection of variables. 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. Cheminformatics. http://id.loc.gov/authorities/subjects/sh2003001403 Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 Chemistry Data processing. http://id.loc.gov/authorities/subjects/sh2003006495 Chimio-informatique. SCIENCE Chemistry General. bisacsh Chemistry Data processing fast Cheminformatics fast Chemistry Mathematics fast Laue, Reinhard, author. https://id.oclc.org/worldcat/entity/E39PCjHvyBjhGxh448w6qKqQpX http://id.loc.gov/authorities/names/n82160976 Meringer, Markus, author. https://id.oclc.org/worldcat/entity/E39PBJwmTPhxBFxmqVjJ7W4Xh3 http://id.loc.gov/authorities/names/n2013037254 Rücker, Christoph, author. https://id.oclc.org/worldcat/entity/E39PCjxWFXQ6qJHGHDr3Bq87QC http://id.loc.gov/authorities/names/n2013037255 Schymanski, Emma, 1980- author. https://id.oclc.org/worldcat/entity/E39PCjGqtdXt43Y4JbqCV6Trbd http://id.loc.gov/authorities/names/n2013037256 Print version: Kerber, Adalbert. Mathematical chemistry and chemoinformatics. Berlin ; Boston : Walter de Gruyter GmbH & Co., KG, [2013] 9783110300079 (DLC) 2013025481 (OCoLC)853287143 |
| spellingShingle | Kerber, Adalbert Laue, Reinhard Meringer, Markus Rücker, Christoph Schymanski, Emma, 1980- Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / Preface; Contents; List of figures; List of tables; List of symbols; Introduction and outline; 1 Basics of graphs and molecular graphs; 1.1 Graphs; 1.1.1 Labeled graphs; 1.1.2 Unlabeled graphs; 1.2 Molecular graphs, constitutional isomers; 1.2.1 Atom states in organic chemistry; 1.2.2 Constitutional isomers; 1.2.3 The existence of molecular graphs; 1.3 Group actions on molecular graphs; 1.3.1 Counting unlabeled structures; 1.3.2 Counting by weight; 1.3.3 Constructive methods; 1.3.4 Generating samples; 2 Advanced properties of molecular graphs; 2.1 Substructures. 2.1.1 Graph-theoretical elements2.1.2 Subgraphs and their embeddings; 2.2 Molecular substructures; 2.2.1 Ambiguous molecular graphs; 2.2.2 Substructure restrictions; 2.3 Chemical reactions; 2.4 Mesomerism; 2.5 Existing chemical compounds; 2.6 Molecular descriptors; 2.6.1 Arithmetical descriptors; 2.6.2 Topological descriptors; 2.6.3 Geometrical descriptors; 3 Chirality; 3.1 Orientation and chirality; 3.1.1 Barycentric placement of molecules in space; 3.1.2 Symmetry operations, the point group; 3.1.3 Chirality and handedness; 3.2 Permutational isomers; 3.2.1 Counting permutational isomers. 3.2.2 Permutational isomers by content3.2.3 Enumeration by symmetry; 3.2.4 Constructive aspects; 4 Stereoisomers; 4.1 Basic stereochemistry; 4.1.1 Symmetry, the orientational automorphism group; 4.1.2 Partial orientation functions (POFs); 4.1.3 Generation of abstract POFs; 4.1.4 Tests for chemical realizability; 4.2 Radon partitions; 4.3 Binary Grassmann-Plücker relations; 4.4 Chemical conformation and cyclohexane; 4.5 Perspectives; 5 Molecular structure generation; 5.1 Formula-based structure generation; 5.1.1 Orderly generation of simple graphs; 5.1.2 Introducing constraints. 5.1.3 Variations and refinements5.1.4 From simple graphs to multigraphs; 5.1.5 Applying the Homomorphism Principle; 5.1.6 Orderly generation; 5.1.7 Beyond orderly generation; 5.2 Constrained generation and fuzzy formulas; 5.2.1 Restrictions for a molecular formula; 5.2.2 Structural restrictions; 5.3 Reaction-based structure generation; 5.3.1 Libraries of permutational isomers; 5.3.2 Attaching substituents to a central molecule; 5.3.3 Generation using the network principle; 5.3.4 Generation of MS fragments; 5.3.5 Construction using the network principle; 5.3.6 Combinatorial libraries. 5.3.7 Ugi's seven component reaction5.4 Generic structural formulas; 5.4.1 A simple generic structural formula; 5.4.2 Patents in chemistry; 5.5 Canonizing molecular graphs; 5.5.1 Initial classification; 5.5.2 Iterative refinement; 5.5.3 Labeling by backtracking; 5.5.4 Pruning the backtrack tree; 5.5.5 Profiting from symmetry; 5.6 Data structures for molecular graphs; 6 Supervised statistical learning; 6.1 Variables and predicting functions; 6.1.1 Regression and classification; 6.1.2 Validation of the predicting function; 6.1.3 Preprocessing of data; 6.1.4 Selection of variables. Cheminformatics. http://id.loc.gov/authorities/subjects/sh2003001403 Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 Chemistry Data processing. http://id.loc.gov/authorities/subjects/sh2003006495 Chimio-informatique. SCIENCE Chemistry General. bisacsh Chemistry Data processing fast Cheminformatics fast Chemistry Mathematics fast |
| subject_GND | http://id.loc.gov/authorities/subjects/sh2003001403 http://id.loc.gov/authorities/subjects/sh2005000963 http://id.loc.gov/authorities/subjects/sh2003006495 |
| title | Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / |
| title_auth | Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / |
| title_exact_search | Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / |
| title_full | Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / by Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |
| title_fullStr | Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / by Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |
| title_full_unstemmed | Mathematical chemistry and chemoinformatics : structure generation, elucidation, and quantitative structure-property relationships / by Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker, Emma Schymanski. |
| title_short | Mathematical chemistry and chemoinformatics : |
| title_sort | mathematical chemistry and chemoinformatics structure generation elucidation and quantitative structure property relationships |
| title_sub | structure generation, elucidation, and quantitative structure-property relationships / |
| topic | Cheminformatics. http://id.loc.gov/authorities/subjects/sh2003001403 Chemistry Mathematics. http://id.loc.gov/authorities/subjects/sh2005000963 Chemistry Data processing. http://id.loc.gov/authorities/subjects/sh2003006495 Chimio-informatique. SCIENCE Chemistry General. bisacsh Chemistry Data processing fast Cheminformatics fast Chemistry Mathematics fast |
| topic_facet | Cheminformatics. Chemistry Mathematics. Chemistry Data processing. Chimio-informatique. SCIENCE Chemistry General. Chemistry Data processing Cheminformatics Chemistry Mathematics |
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