The new discipline of cheminformatics 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. This class 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.

Basic chemistry and physics background preferred but not required. Experience
in machine learning, multivariate statistical analysis, and pattern
recognition will be helpful but not required.


Textbook: Cheminformatics, by Johann Gasteiger, Thomas Engel

Publisher: John Wiley & Sons (December 9, 2003) , ISBN-10: 3527306811