Toolbox provides a functionality allowing to compare two chemicals with respect to structural similarity.
Below please find a sequence of steps demonstrating how to compare two chemicals with respect to structural similarity:
1. Go to Category definition section
2. Go to Empiric section, right click over Structural similarity category, then select Options from the appeared context menu (Figure 1)
Figure
1
3. A window presenting similarity options appears. You should place your target chemicals in the panels with examples structures (as shown on Figure 2)
Figure 2
How to paste your chemicals in the example fields:
4. Double click over the structure from the left panel (1). The 2D editor appears. Paste or draw your target chemical (2) in the SMILES field, when you are ready click OK (3). As a result the your target chemical appears in the left example panel (4). (Figure 3)
Figure 3
5. Repeat the above described procedure for the second chemical. The two target chemicals object of comparative analysis are set in the example windows (Figure 4)
Figure 4
6. Now you could change the similarity option (Dice, Tanimoto, ACF etc). The similarity between structures is calculated immediately, when change the options (see Figure 5)
Figure 5
7. Detailed information could be visualized when click “Details” (see Figure 6)
Figure 6
For more detailed information please find the attached file: Appendix on Similarity.pdf