Figure S8: Distribution of pair-wise compound similarity.Compound similarity was calculated based on an ECFP_4 representation of each compound and scored with the Tanimoto coefficient. The distribution for the 57 compounds screened is shown in red. A random set of 57 FDA compounds (blue) is also shown as a comparison. Both sets of compounds are structurally diverse, as the pair-wise similarity is lower than the widely used threshold of 0.3 to define diversity when ECFP_4/Tanimoto is used (Ref: Young et al. (2008)) |
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