**5. Conclusions**

Using the AhR and substituted phenylacrylonitriles as an example, we demonstrated the usefulness of a number of computational tools for the study of ligand/ receptor interactions. Homology modeling gave access to the structure of a protein domain that has not yet been solved by X-ray crystallography. The most probable binding site was identified, allowing for the docking of ligands, along with a good estimate of their affinities. The identification of this docking site was consistent with subsequent compound design and biological data obtained [10]. MD simulations validated the stability of docked poses and illustrated the role of solvent molecules in the binding pocket. The value of the described techniques lies in their ability to rapidly evaluate the potential of a new ligand in silico before spending precious time and resource on its synthesis and experimental evaluation.
