What cluster radius should I choose in Leader-Follower clustering ?

For Canvas Leader-Follower clustering, a good rule of thumb is that the resulting number of clusters should not exceed the square root of the number of compounds in the initial pool. To find the cluster radius that will select for this number of clusters, experiment with a small subset of structures in your collection to find the ideal cluster radius. In addition, filtered fingerprints will shorten the runtime for Leader-Follower clustering.

Keywords: Canvas, leader-follower, clustering, cluster radius

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