Visualise and Explore Chemical Feature Space of a Dataset

Visualization is essential when analyzing chemical datasets in order to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects.
In this workshop, you will learn how to use CheS-Mapper, a 3D molecular viewer. The tool arranges compounds in 3D space such that compounds with similar feature values will be close to each other. A small test dataset will be utilized to introduce the basic workflow of CheS-Mapper, and to apply clustering, feature computation and highlighting techniques. Subsequently, two real world QSAR datasets will be explored with CheS-Mapper.
We would like to encourage you to bring your own datasets and visualize them with CheS-Mapper. Alternatively, you could directly visualize datasets from OpenTox compliant dataset web services.