FEP+ Panel — Activity Cliffs Tab
Display plots of differences in binding affinity against structural similarity, to identify molecules with high similarity but very different predicted activity.
This tab is only present for relative binding FEP.
- Features
- Additional Resources
Activity Cliffs Features
- Reference Ligand section
-
In this section you can choose a reference ligand for the plot.
- Ligand structure
-
The 2D structure of the ligand is displayed in this area.
- Ligand option menu
-
Select the reference ligand from this option menu. When you select it, the table and the plot are updated to show information for the new reference ligand.
- Affinity information
-
Displays the predicted binding affinity of the reference ligand.
- Activity cliff plot
-
Plot of the change in predicted binding energy from the reference against the similarity to the reference.
- Structure table
-
This table lists the structures and data related to the chosen reference ligand. When you select a table row, the corresponding point in the plot is highlighted in green. The table columns are described below.
Structure 2D structure of the ligand and the ligand title Similarity Structural similarity of the ligand to the reference ligand. This is the Tanimoto similarity based on 32-bit linear fingerprints. ΔPred. Aff (kcal/mol) Difference in predicted binding affinity between the ligand and the reference ligand. ΔExp. Aff (kcal/mol) Difference in experimental binding affinity between the ligand and the reference ligand, if these are available. Reports N/A otherwise.