QSAR Toolbox Helpdesk

Toolbox provides a functionality allowing to find analogues to your target chemical with respect to structural similarity.

 

1. Go to the Endpoint section (1) and select the databases (2), in which you will perform the search (e.g. for Skin sensitization endpoint you should check the two SS databases.) (Figure 1)

Figure 1

 

 

 

2. Return to the Input (1) and click on the Query tool (2). Go to the Similarity tab (3) and click on “Edit” button (4) (Figure 2).

Figure 2

3. You could paste the target SMILES in the Structure field (1) or you could draw the target structure (2),define the threshold (3) and say “OK” (4) (Figure 3).

Figure 3.

 

4. Select “Add” button (1) and then “Execute” (2) (Figure 4).

Figure 4