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The GBVI/WSA ΔG score perform was placed on quantify the free energy of binding from the docking conformations, setting the full range of conformations to one hundred. Ligand Efficiency (LE) was calculated as the quotient between S and the volume of heavy atoms, to assess the binding affinity independently of the molecular dimensions. The docking protocol was validated by reproducing the interaction system described for five-HT while in the PDB complexes.
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