Table of Contents
LigandScout is a powerful structure- and ligand-based
pharmacophore model generator based on sophisticated algorithms
for performing alignments and interpreting and customizing
ligand-macromolecule interactions.
LigandScout extracts and interprets ligands and their
macromolecular environment from PDB files and automatically creates
and visualizes
advanced 3D pharmacophore models
supporting multiple features per heavy atom to broaden the scope of
a single model. A wide range of powerful editing tools
(
2D View
and
3D View
) lets you
generate customized, highly specific pharmacophore models within a few
seconds.
Excluded volume recognition
and the resulting
excluded volume coats
drastically increase selectivity by considering sterical
characteristics of the binding site. Moreover, LigandScout supports
the generation of
pharmacophore models based on
molecules injected into the binding site
and supplies a
Library View
for the investigation of docking poses and viewing results of virtual
screening in the active site.
Analysis of the conformational space of
ligands, clustering and alignment methods help to search for common
feature arrangements. This is especially useful when binding site
interactions are not known. Reaching a consensus pattern from a set
of ligands binding to one particular macromolecule is a further step
in drug development. Rapid and accurate in-silico screening of compound
libraries is integrated into LigandScout along with tools to analyze the
performance of the models.
This manual documents all LigandScout
features and gives workflow guidelines for the
generation of structure-based pharmacophores
,
ligand-based pharmacophores
,
virtual screening of molecule libraries
and
pharmacophore preparation for external
virtual screening applications
.
Next steps: