W5_Compound_clustering

Clustering can be used to identify groups of similar compounds, in order to pick a set of diverse compounds from these clusters for e.g. non-redundant experimental testing. In this workflow, the following steps are presented:

1.Group compounds based on hierarchical clustering
2.Pick diverse subset based on clusters

Author:
Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer