Similarity and Scaffold Tree Clustering

Molinspiration Molecule Clustering

Molinspiration Clusterer allows identification of groups (clusters) of similar structures in molecular datasets. Two types of clustering are currently supported: similarity based clustering (using fragment-based similarity) and scaffold tree clustering where molecules having the same scaffolds are grouped together, with clusters arranged in scaffold hierarchies. The user interface allows to adjust the level of similarity determining cluster composition, allowing thus identification of the most descriptive clusters and fully interactive exploration of chemical space of studied datasets.
The Molinspiration Clusterer may be used either as a Java applet within web browser or a stand-alone desktop application.

See the web demo - wait about 10 seconds until clusters are generated and displayed

Similarity clustering

Scaffold tree clustering