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Visualise and Explore Chemical Feature Space of a Dataset

Martin Gütlein (Univ. Freiburg) and Andreas Karwath (Johannes Gutenberg University of Mainz)

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.

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