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

yannah melle

• April 25, 2022 23:51

Hello,

I have a question about using the Lead Discovery Chem Charts through Spotfire:

I have created an SAR Map using the Chem Charts, where I have two R group sets resulting from R group decomposition. I would like to order the R groups on each axis by similarity to a reference R group in each respective 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 similarity based on the reference compound from the R1 group

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

Is there a workaround for doing this in the SAR Map ChemCharts Visualization from Spotfire's 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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  Hansen, Stefan

  • May 17, 2022 12:47

  Hi Yannah

  Unfortunately this is not currently possible, please add an enhancement request in the ideas portal (see the link in the Community menu on this page) and here is an FAQ:

  connect.revvitysignals.com/support/Ideas-FAQ.html

  /Stefan

   

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