Tutorials in Chemoinformatics

This textbook contains ~50 tutorials in chemoinformatics based on material developed for MSc programs running at the Universities of Strasbourg (France), Bonn (Germany), Lisbon (Portugal) Vienna (Austria) and Kazan (Russia), and for four International Strasbourg Summer Schools in Chemoinformatics in the period 2008-2014.

Each tutorial is a self-contained exercise which students work through using various different software packages, to explore key topics and methods in chemoinformatics. Topics covered include development and use of chemical databases, design of diverse and focused libraries, chemical data analysis and visualization, structure-property/activity modeling, docking, pharmacological profiling using shape analysis, and algorithmic chemoinformatics.

Each tutorial is divided into three sections; (i) theoretical background, (ii) algorithm description, (iii) step-by-step software instructions. Three types of software tools are used: in-house programs developed by the authors, open-source programs and commercial programs which are either free or relatively inexpensive for academics. The in-house software, data sets and some supplementary material will be available for the users from a dedicated Wiley website.

Tutorials in Chemoinformatics is designed for use as a teaching support in advanced undergraduate and graduate taught courses , as well as for individual training and self-study.