Chemoinformatics: A Textbook

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, the “Textbook” 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. Edited by Johann Gasteiger and Thomas Engel (University of Erlangen-Nuremberg, Germany), the “Textbook” 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 descrip tions of software tools and Internet resources allows easy access for beginners as well as for experienced users. For more detailed presentation, users are referred to the “Handbook of Chemoinformatics”, which will be published separately.