Chemoinformatics: Basic Concepts and Methods

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.

Table of Contents:
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

About the Author :
Johann Gasteiger obtained his academic degrees at the University of Munich. He was a Postdoctoral fellow in the group of Prof. Andrew Streitwieser Jr. at University of California, Berkeley, USA. He completed his habilitation Technical University of Munich, followed by a professorship. Since 1994, he has been a professor at the University of Erlangen–Nurnberg, where he is the co–founder of "Computer–Chemie–Centrum". He has received numerous awards and is a member of several societies and editorial boards. Thomas Engel received his academic degrees at the University of Wurzburg. He has specialized during the last ten years in the field of scientific computing, especially in chemoinformatics and bioinformatics. He has worked in the research group of Johann Gasteiger at the University of Erlangen–Nurnberg and the CCG software company. Since 2001 he is lecturer at various universities promoting and establishing courses in scientific computing. Currently Thomas Engel is coordinator at the Department of Chemistry and Biochemistry of the Ludwig–Maximilians–Universitat in Munich, Germany. He is also a member of the Chemistry–Information–Computer section (CIC) of the GDCh and the Molecular Graphics and Modeling Society (German section).