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Shared Feature Pharmacophore

The generation of shared feature pharmacophores is a powerful tool to combine the knowledge gained from multiple pharmacophores. LigandScout creates a shared feature pharmacophore using a set of selected elements and aligns them using the alignment algorithm. The resulting alignment of all selected elements will be searched for valid feature overlappings. This means that one feature of a fixed element is considered and all its valid matchings during the alignment. If this feature was validly matched by one feature of each of the other elements these features are considered as a valid matched feature set. If every feature lies within the tolerance of all the other features in this valid matched feature set, a new feature will be derived by combining all the original features. The resulting feature consists of the mean of all positions and the mean of all tolerances. This combination is done for every set of overlapping features and results in a shared feature pharmacophore.

Creating a Shared Feature Pharmacophore

To perform a shared feature pharmacophore generation select two or more elements from the Alignment List and click on the icon Generate Shared Feature Pharmacophore . LigandScout will calculate alignments and valid feature overlappings and will combine all valid feature overlappings into a shared feature pharmacophore which will be presented after the algorithm has finished successfully.
After Shared Feature Pharmacophore Generation
Figure 7.3. After Shared Feature Pharmacophore Generation

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Page designed & authored by G. Wolber

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