Studying ligand selectivity of a binding pocket: How to determine the most probable target?

01 January 2014 0 7K Report

I am studying a small molecule that has several reported targets. Can anyone guide me how to determine which is the most probable target? I have done docking studies and screened the targets based on the binding energy. However in MD simulations the MM-PBSA/GBSA binding is very weak and also the molecule leaves its target during simulation. Can anyone guide me to a method that can lead me to answer that question?

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