Engel, T 　著

内容

目次

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