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Pharmacophore Modeling

Pharmacophore Definition

What is a Pharmacophore?

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.

3D Pharmacophore Models in LigandScout

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.

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Page designed & authored by G. Wolber

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