LigandScout is a software tool that allows to
rapidly and transparently derive 3D
pharmacophores from structural data of
macromolecule/ligand complexes in a fully
automated and convenient way.
The algorithms are scientifically published [1-4]
and based on several years of experience in
pharmacophore creation, while the application
corresponds to state-of-the-art information
technology. Support for various common
pharmacophore formats like the export to
Catalyst, MOE or Phase guarantee maximum
interoperability to screening platforms. The
full-featured 3D graphical user interface with
multiple undo-levels makes the exploration of the
active site and pharmacophore creation within the
complex efficient and transparent. Binding site
analysis, pharmacophore-based alignment and the
creation of shared feature pharmacophores are
designed to make LigandScout an essential tool
for structure-based drug design in combination
with virtual screening. LigandScout runs on all
common operating systems.
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