When reporting or analyzing SAR, one often faces situations where there is the need to narrow down the analysis to a subset of compounds (remove outdated / abandoned series, focus on specific series, ...).
With R-Group Decomposition SAR Slides, this can be currently achieved by filtering on one or several fragments present at a specific position. When doing so, all galleries are updated to reflect the filtering scheme that is defined: If the focus is on one (or several) specific fragment(s) in a given gallery, the other galleries will focus on all compounds having the specific fragment at the specific position. It's a bit like a location-specific substructure filter.
We describe here ways of applying filters globally on all compounds that match the scaffold of interest. It should be noted that it's different from the selection feature that makes it possible to choose precisely what is displayed within each individual gallery.
Therefore, please keep in mind that:
- Selection is only a state that is used to decide what is shown in a given gallery
- Filters are applied to the entire SAR Slide.
- Although this may come in a future release, currently there is no "one-click" way to apply a selection as a filter, and vice versa.
Filter on a single fragment
Let's start with a single-fragment selection. To do so, let's take the following starting point:
Since we use query features in our query scaffold, the purple gallery shows the list of central moieties identified in our dataset. Among the 4 identified scaffolds, two have only a single compound, both associated with low-activities. Let's assume we want to focus our report on the second most populated scaffold.
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Hover on the first scaffold of the list. Two icons appear on the top right corner of the fragment image, a funnel (filter icon) and three dots:
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Click on the filter icon. This will essentially filter all molecules of the dataset in scope to these matching with this specific fragment. You can see in the image below that the list of fragments in other galleries have been updated to only contain molecules having the scaffold we just filtered on:
Extend the filter on multiple fragments
Let's now assume that we want to extend the selection to include also the most populated scaffold.
- Click on the Disable R-Groups Filters button on the top action bar. Clicking ‘Disable R-Groups Filters’ temporarily deactivates all filters while preserving their states. This allows you to add more fragments without triggering live updates.
- Now you should be back to the initial state in terms of what is shown inside the galleries. Notice that the scaffold we initially filtered on has a filter state represented in grey.
- Hover your mouse over the second scaffold and click on the filter icon. Note that nothing prevents you from adding additional filters anywhere in the SAR Slides. We should end up with the following state in our purple gallery:
- Finally, click on the Enable R-Group Filters button on the top bar. This will apply the filters as we defined them in the previous step and will focus the SAR Slides on compounds matching either of these two scaffolds, removing other molecules and other fragments that don't match the filter from the SAR Slide:
In Summary
To apply multiple filters:
- Use the filter icons to refine your SAR analysis by scaffold.
- Disable filters to stage multiple selections, then re-enable to apply them all at once.
Happy filtering!