Figure 2.

Pharmacophore modeling workflow. A pharmacophore model can be generated using two approaches. In the structure-based approach (on the left side), the structural information of the macromolecular target, alone or bounded to a ligand, is evaluated for its correctness and used to analyze the ligand binding sites in order to derive and select ligand complementary characteristics composing the pharmacophore models. In the ligand-based approach (on the right side), the first step is the construction of a training set made up of known active ligands structures. From each of them, conformers are generated and then used to extrapolate common features that are combined in different pharmacophore models. The resultant models undergo a validation and refinement procedure to obtain the final models exploitable for practical applications.