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N total indicates the total number of clusters for a given bioactivity similarity context.
Many compounds occur only in one 2-D cluster across all UIDs considered for each biological similarity context.
Numbers in parentheses on the pie charts indicate the percentage of five cluster types (based on structural similarity measures used in clustering) with respect to N total for the corresponding bioactivity similarity context.
We also describe some of the important advantages this view of sequence similarity context provides for hypothesis generation about structure-function relationships.
Similar(56)
By design, compounds grouped into the same PubChem SAR cluster are guaranteed to be structurally similar (in terms of one of the five similarity measures) and to have a similar bioactivity (in terms of one of the three bioactivity similarity contexts).
For all three bioactivity similarity contexts, there are more 3-D clusters than 2-D clusters.
Combination of the three bioactivity similarity contexts and the five structural similarity measures leads to 15 SAR cluster subtypes.
The combination of the three bioactivity similarity contexts and the five structural similarity measures has led to fifteen cluster subtypes.
However, for all three bioactivity similarity contexts, 2-D clusters corresponded only to 3 4.5% of the total clusters.
The compounds were clustered in three bioactivity similarity contexts: (1) non-inactive in a given bioassay, (2) non-inactive against a given protein, and (3) non-inactive against proteins involved in a given pathway.
As a result, each of the SAR clusters belongs to one of fifteen different cluster types (arising from combination of each of the three bioactivity similarity contexts with each of the five different structural similarity measures: 3 contexts × 5 measures = 15 cluster types).
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Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com