Chapter 4. LigandScout Perspectives
LigandScout offers several solutions to handle complex
problems in drug design using pharmacophore models. These approaches
are divided into four perspectives:
The Structure-Based Modeling Perspective is divided into two views: PDB View and Bookmark View.
The PDB View allows for analyzing the binding site of ligand-receptor complexes.
Active sites including a part of the macromolecule, the ligand(s) and the pharmacophore
can be stored in the Bookmark View for later investigation. If no 3D data of proteins are available
the Ligand-Based Modeling Perspective offers possibilities to generate pharmacophores from a set
of active compounds. In the Alignment Perspective, insight on the structural relationship
of ligands as well as the fit of compounds to pharmacophores can be gained by aligning
pharmacophores and/or molecules (single conformation). The Screening Perspective allows for pharmacophore-based virtual screening
of large molecule databases.
The advantage of the perspective concepts is that you can simply switch
between the four perspectives and exchange data from one to another. This makes
LigandScout flexible in its application while the graphical user interface remains structured clearly.
All perspectives include dedicated elements that are backed by several
“
Basic User Interface Modules
”, such as a Hierarchy View, a 2D View, and a 3D View which provide basic
information about your data.
