Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings.

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PubChem3D: Similar conformers (2011, unknown): “One of these, known as “ Similar Compounds ” , associates a pair of chemical structures if they have a Tanimoto [5-7] similarity of 0.9 or greater when using the PubChem subgraph binary fingerprint [8] and Eq.”
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? (2015, background): “In a 2002 article, they compare 22 similarity metrics [12].”
Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis (2012, methodology): “According to our supplementary computation, the average and standard deviation of the 2-D similarity scores between all compound pairs arising from the 10-K set, computed using the PubChem subgraph fingerprint [36] and Tanimoto equation [37-40], were 0.”