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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...
| Clasificación: | Libro Electrónico |
|---|---|
| Autores principales: | , , , , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Berlin ; Boston :
Walter de Gruyter GmbH & Co., KG,
[2014]
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 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.