The module covers the background and practical application of substance evaluation using computer-based methods. Due to improvements in computational power, computer-based methods have changed the traditional way of engaging in experimental science. Quantitative structure-activity relationship (QSAR) models link a property or effect, such as boiling point or toxicity, to parameters associated with chemical structure. These models can be used to assess chemical substances within the so-called in silico approach (as an analogy to the in vitro and in vivo approach).
After a basic introduction, this module mainly focuses on the practical application and applicability of in silico software and assessment.
- Teacher: Klaus Kümmerer
- Teacher: Marco Reich