Stop Relying on Docking Results Alone


I’m always astonished when I see a paper using only docking to drive conclusions about the interactions of a protein-ligand complex.

Please never rely exclusively on one ligand pose. Remember, proteins and ligands are dynamic structures that move, therefore the chances of docking reflecting a correct pose in the binding pocket of a protein are sometimes not the greatest!

Hence, approaches like MD simulations can help increase your chances of success.

How?

Well .. MDS can help capture frequencies of interactions in your complex, and assess conformational states that are far more accurate than doing docking only.

And this increases the likelihood of getting hits that work better in the wet-lab and in general in downstream applications!!

Best,

Omar.

© ProteinReach|2026 SciLearningWorkshops LLC


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