[gmx-users] Small ligand activators molecule

[Shivangi Agarwal]

Hello everyone

We want to design small molecule ligand activators for our protein of
interest. What would be computational approach because we dont have any
endogenous ligand available for that purpose.
On structural basis how we would compare that particular ligand is going to
act as an agonist or antagonist?
Can anyone suggest or have some idea??

Thanks and regards


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