This essential guide to the knowledge and tools in the field includes everything from the basic concepts to modern methods, while also forming a bridge to bioinformatics. The textbook offers a very clear and didactical structure, starting from the basics and the theory, before going on to provide an overview of the methods. Learning is now even easier thanks to exercises at the end of each section or chapter. Software tools are explained in detail, so that the students not only learn the necessary theoretical background, but also how to use the different software packages available. The wide range of applications is presented in the corresponding book Applied Chemoinformatics – Achievements and Future Opportunities (ISBN 9783527342013). For Master and PhD students in chemistry, biochemistry and computer science, as well as providing an excellent introduction for other newcomers to the field. INDICE: INTRODUCTION. REPRESENTATION OF MOLECULAR STRUCTURES. Introduction. Chemical Nomenclature. Chemical Notation (2D+3D). Mathematical Notation of molecular structures. Input and Output of Chemical Structure. Unambiguous and Unique Representation. Special Coding of Chemical Compounds. Molecular Surfaces. Visualization of Molecular Models. Exercises. REPRESENTATION OF CHEMICAL REACTION. Introduction. Reaction Types. Reaction Center. Chemical Reactivity. Reaction classification. Stereochemistry of reactions. Exercises. CHEMINFORMATION AND BIOINFORMATION. Introduction. Basic Database Theory. Classification of Databases. Literature Databases. Factual Databases. Structure Databases. Biological Databases. Chemical Information on the Internet including Open Access DB. Exercises. SEARCHING CHEMICAL STRUCTURES. Introduction. Sequence Search. Full Structure Search. Substructure Search. Similarity Search. 3D–Structure Search Methods. Exercises. CHEMOMETRICS (DATA, ANALYSIS, ETC.). Data Types –. Data Acquisition. Processing of Data. Preparation of Datasets for Validation of the Model Quality. Methods for Data Analysis. Exercises. COMPUTATIONAL CHEMISTRY. Molecular Mechanics. Molecular Dynamics. Quantum Mechanics. Energy Minimization methods. Exercises. APPLICATIONS. Processing Constitutional Information. Prediction of Physicochemical Properties. Structure Spectra Correlations . Chemical Reactions and Synthesis Design. Drug Design/Development. FURTHER DIRECTIONS & APPENDICES.
- ISBN: 978-3-527-33109-3
- Editorial: Wiley VCH
- Encuadernacion: Rústica
- Páginas: 560
- Fecha Publicación: 20/06/2018
- Nº Volúmenes: 1
- Idioma: Inglés