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.