Handbook of Chemoinformatics provides everything chemists and other scientists need to know about this developing field—from data to knowledge.

Covering the application of computer-aided methods to chemical problems, such as structural databases, spectra interpretation, predicting chemical properties and molecular shapes, this four-volume work provides both newcomers and advanced users as well as lecturers with a profound and comprehensive overview of this increasingly important field.

Closely related to practice, this handbook leads readers step-by-step through:

• Representation of molecular structures
• Data types
• Databases/Datasources
• Search methods
• Methods for data analysis
• Applications

In addition, tutorials teach future users how to use different chemoinformatic tools, while many aspects are treated in special supplementary chapters, such that even specialists learn of the latest developments and trends.

Contents:

Volume I
• Introduction
• History of Chemoinformatics
• Representation of Molecular Structures
• Chemical Nomenclature and Structure Representation
• Processing Constitutional Information
• Representation of 3D Structures
• Molecular Shape Analysis
• Representation of Chemical Reactions

Volume II
• Data Types
• Data Acquisition
• Databases of Chemical Structures
• Databases on Chemical Reactions
• Spectroscopic Databases
• Chemistry in the Internet
• Search Methods

Volume III
• Calculation of Physical and Chemical Data
• Molecular Mechanics
• Quantum Mechanics
• Descriptors for Chemical Compounds
• Methods for Data Analysis
• Expert Systems in Chemistry

Volume IV
• Prediction of Physical and Chemical Properties
• Structure-Spectra Correlations
• Chemical Reactions and Synthesis Design
• Drug Design
• Chemoinformatics/Bioinformatics
• Future Directions
• Appendices
• Index

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