How do I cluster my ligand-like compounds, and choose a representative sample of each cluster ?

The Schrödinger cheminformatics program Canvas performs clustering based on fingerprints or properties. Hierarchical clustering is for a lesser number of strucutures, Leader-Follower and KMeans clustering is for a larger number of structures. A representative member is chosen as the centroid or lead compound for each cluster.

After hierarchical clustering, click the Export button to export centroid members to the Canvas spreadsheet or to a file. After Leader-Follower clustering, the lead compound is saved to the Canvas spreadsheet automatically.

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