Re: [AMBER] Small ligand activators molecule

From: David A Case <>
Date: Wed, 18 Sep 2019 09:31:07 -0400

On Tue, Sep 17, 2019, shivangi agarwal wrote:
>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?

Mailing lists like this one are good for discussing technical issues and
providing specific advice. They are much less good for asking for very
general information like the above. A Google search for review articles
would be a better place to start.

The short answer is that the difference between agonsists and
antagonists is (a) very dependent on the particular receptor you are
looking at; and (b) generally poorly understood in structural terms.

....good luck...dac

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Received on Wed Sep 18 2019 - 07:00:02 PDT
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