After doing molecular docking by using autodock tools. Can a docking result also correlates with different global reactivity parameters of the ligands used in the docking.
After docking of ligands one can validate the results by using co-crystal ligands by same software.
You can validate by ROC curve calculation or docked ligand superimposition with co-crystal ligand.
I am not sure how you can correlate docking results with global reactivity parameters or what do you exactly mean by that. But for validation of docking results you need to use the exact same docking parameters and grid and dock the natural substrate/binder or a known ligand/agonist/antagonist which binds to that same active site with a known experimentally derived binding affinity value. IF your docking scores, binding pose and interaction profile is comparable or better than the reference ligand then you can consider your docking run to be reasonably validated. Another additional step could be performing an MD simulation run on the docked complex (50 or 100 ns at least) to see if the docked ligand remains within the binding cavity for a reasonable amount of time and does not move out of the cavity.
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