Molecular docking gives you the complex of protein-ligand only.
You need to go for in-vitro studies (to look for the inhibition).
You know that competitive inhibitor and agonists also interact with identical residues. I know that molecular docking cannot differentiate between agonist and antagonist or inhibitor and activitor nowadays.
Hello I. Karimi
Neither inhibition nor activation procedure can directly explain through docking or dock score. But a hypothetical approach can work which is If you know mechanism of action for both activator or inhibitor then you take corystals pdb for both, and then compare your ligand docked results (binding sites, types of bond, bond length and dock score) with cocrystals.
This approach give you an idea that your designed compound may act as activator or inhibitor.
Mere similar interactions (binding sites, types of bond, bond length and dock score) are not enough, residential time plays a substantial role. Docking noways gonna give insight regarding that.
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