Fig. 6.

Virtual screening for novel MAT ligands. Structurally diverse “hit” compounds can be identified from large structural databases using ligand-based or structure-based VS approaches, or both (hybrid approach). The ligand-based method employs a 3D pharmacophore model; an example containing five features labeled F1–F5 with a volume constraint is shown. The structure-based method involves docking VS compounds into the binding site (orange VDW spheres) of a 3-D MAT homology model. For the hybrid approach, structure-based VS usually follows ligand-based VS