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3-D similarity interrelates chemical series. Dendrogram from the PubChem Structure Clustering tool for 88 of the 92 noninactive pairs from AID 2230 showing three primary clusters (containing 46, 20, and 13 compounds, respectively) at 1.2 combo Tanimoto (ComboT) using 3-D similarity, CT-optimized. All structures are interrelated at a ComboT of 1.04, more than 3.2 standard deviations beyond the random pair average of 0.59.
