Introducing Cheminformatics

This guide gives an intensive introduction to the emerging field of cheminformatics, including the history of the field, representing 2D and 3D chemical structures on computer, storing and using databases of chemical and related biological information, handling chemical information on the web and in the scholarly literature, and giving an overview of some advanced topics such as clustering and diversity, QSAR and predictive modeling, 3D alignment and docking, and software toolkits cheminformatics software. It is aimed at life scientists and computer scientists in both industry and academia who need a rapid, flexible introduction to this field. The author has over 20 years experience in the field of cheminformatics, and is currently an Assistant Professor in the Indiana University School of Informatics and Computing where he directs one of the few educational programs dedicated to cheminformatics. He is also joint editor of the Journal of Cheminformatics.