A
pharmacophore
is defined as an ensemble of universal chemical features that
characterizes a specific mode of action of a ligand in the active site
of the macromolecule in 3D space. Chemical features are, e.g. hydrogen
bonds, charge interactions and hydrophobic areas. This pharmacophoric
pattern is the condition for ligand-macromolecule interaction.
Searching these chemical patterns in large molecule databases allows you
to find new scaffolds for developing lead structures.
LigandScout generates structure-based as well as ligand-based
pharmacophore models. The advanced 3D pharmacophores
supports multiple features per heavy atom to broaden the scope of
a single model. This approach enables you to have two hydrogen bond
acceptors and one donor feature on the same atom. LigandScout's integrated
in-silico screening considers these multiple features locations. However, not all
external in-silico screening applications support multiple features
located on one heavy atom. If you are using the software-packages
Catalyst, MOE or Phase, it is recommended to use the
Create Simplified Pharmacophore
routines.