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
Workflow
W5_Compound_clustering
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