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Applicability domain and Structural Analogues

The "Applicability" tab contains three sub-tabs: "Reliability", "Structural Analogues", and "Domains Discussion".

Applicability domain

Under the "Reliability" sub-tab, an applicability domain model can be applied to specify whether the selected compound falls in or out of the domain of applicability of the chosen model. The Applicability Domain estimation is not integrated into Q-edit yet. Currently, an applicability domain model for the chosen prediction model needs to be trained and its URI entered to Q-edit.

Structural Analogues

In the "Structural Analogues" sub-tab a list of structural analogues can be retrieved on the basis of a similarity index provided by the user. The users simply needs to specify a similarity threshold in the range 0.5 - 1.0 and click on the button "Acquire List" to get a list of compounds that are similar to the one submitted in the beginning. This is illustrated in the following screenshot, where the analogues of sucrose (up to 95% similarity) are listed:

Structural Analogues

If a model has been specified already in the previous steps, one can download all experimental values for each one of the structural analogues using the "Exp. Values" button to the right of "Acquire List".

Finally, after the list of structural analogues is loaded and one of them is selected, one can inspect its structural information available by clicking on the button "Compound Info" button in the toolbar.


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