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
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