Pharmacophore Modeling

The identification of the minimal set of steric and electronic features (hydrogen bond donors/acceptors, hydrophobic regions, aromatic rings, charge centers) necessary for molecular recognition of a ligand by its biological target. A pharmacophore model is an abstract 3D arrangement of these features, independent of any specific chemical structure. It enables scaffold hopping to discover structurally novel active compounds.

Beispiele

• LigandScout — pharmacophore modeling software from crystal structures
• Catalyst/HipHop — ligand-based pharmacophore generation (Biovia)
• Pharmacophore-based virtual screening for COX-2 inhibitors