270037 VO Cheminformatics (2008S)

Chemoinformatics applies computational methods to tackle chemical problems efficiently. Particular emphasis lies on the representation, storage and manipulation of chemical structural information. The following topics of chemoinformatics will be presented in the lecture: representation, manipulation and storage of molecules and reactions in the computer; synthesisplanning; calculation of molecular descriptors; construction of mathematical models such as Quantitative Structure-Activity Relationships (QSAR); molecular similarity and similarity search; combinatorial chemistry, library design and virtual screening;
Oral exams