Chemoinformatics. Basic Concepts and Methods

  • ID: 4403404
  • Book
  • 608 Pages
  • John Wiley and Sons Ltd
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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

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Thomas Engel
Johann Gasteiger
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