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Ordering R Groups by Similarity to Reference Group in Lead Discovery ChemCharts SAR Map

Manoj Chaurasia

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I have created an SAR Map using the ChemCharts, where I have two R group sets resulting from R group decomposition. I would like to order the R groups on each axis by similiarity to a referece R group in each repsective axis. Rephrased for clarity, i would like to:

1. Select a compound from the R1 group/axis, and one from the R2 group/axis

2. Order the Y axis (R1 axis) by similiary based on the reference compound from the R1 group

3. Order the X axis (R2 axis) by similiary based on the reference compound from the R2 group

Has anyone found a workaround for doing this in the SAR Map ChemCharts Visualization from Spotfires LeadDiscovery


Alternatively, I would like to do 2 and 3 using separate reference compounds for ordering each group (R1 and R2). (This alternative compound could be drawn with ChemDraw in Spotfire, or using a Smiles string)

Below is a screenshot of an SAR map with the R1 and R2 axes for reference:

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