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Chemoinformatics: Basic Concepts and Methods

Chemoinformatics: Basic Concepts and Methods

Thomas Engel, Johann Gasteiger

ISBN: 978-3-527-81688-0

May 2018

350 pages

Description

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.

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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