I have an X-ray structure of an enzyme with reported activity to a small molecule. This activity is rather low since it is not the native substrate.
I can run molecular modeling simulations (e.g. using DOCK) to estimate the enzyme's binding behavior to different compounds. However, what I would like to be able to do is to mutate the binding pocket so that it better binds my small molecule of interest.
Exploring all possible amino acid substitutions is computationally too expensive, so I am wondering whether smarter ways of looking at this problem have been developed.
Can someone point me in the right direction? I've searched Google but can't really find a straight forward answer