Chemoinformatics
edited by Johann Gasteiger
and Thomas Engel

The new discipline of chemoinformatics covers the application of computer-assisted methods to chemical problems such as information storage and retrieval, the prediction of physical, chemical or biological properties of compounds, spectra simulation, structure elucidation, reaction modeling, synthesis planning and drug design.

The first work to be devoted entirely to this increasingly important field, Chemoinformatics provides both an in-depth and comprehensive overview of this exciting new area. Both newcomers and advanced users as well as lecturers will find here a profound and comprehensive overview of this increasingly important field.

Chemoinformatics provides an introduction to the representation of molecular structures and reactions, data types and databases/data sources, search methods, methods for data analysis as well as such applications as structure elucidation, reaction simulation, synthesis planning and drug design. A “hands on” approach with step-by-step tutorials and detailed descriptions of software tools and Internet resources allows easy access for beginners as well as for experienced users.

Contents

1. Introduction
2. Representation of Chemical Compounds
3. Representation of Chemical Reactions
4. The Data
5. Databases and Data Sources in Chemistry
6. Searching Cheimcal Structures
7. Calculation of Physical and Chemical Data
8. Calculation of Structure Descriptors
9. Methods for Data Analysis
10. Applications
11. Future Directions

Appendix
Index

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