By doing docking studies with various tools.

try to dock by using different tools then compare nonbinding interaction and bond length. you will get your answer.

Experimental Validation:

• Method: Experimental techniques such as X-ray crystallography, NMR spectroscopy, or other biophysical methods can be used to validate the predicted binding modes and affinities.
• Protocol: Obtain experimental data for the same protein-ligand complex and compare it with the docking results.

Redocking Studies:

• Method: Redocking involves re-docking a ligand into its binding site using the same parameters as in the initial docking.
• Protocol: Compare the redocked conformation with the crystallographic or experimental structure of the complex. A good docking program should reproduce the experimental binding mode.

Validate by redock of complex already reported in protein and also any available approved moiety and at last compare all that revels difference in between.