AMBER Archive (2008)

Subject: Re: AMBER: how to calculate delta G from IC50

From: Chris Moth (chris.moth_at_vanderbilt.edu)
Date: Tue May 20 2008 - 07:30:29 CDT

Unfortunately, the relationship between Delta Gbind and IC50 is tenuous.
Can you get calorimetry data for your system?

You might explore calculating the log of the ratios of IC50s for a
delta-delta G estimate.

Below is a paper I have cited a couple of times. I think it cites a paper
from the 80s where the relationship between IC50s and delta G was worked
out for enzymes exhibting very simple binding kinetics. (Though, COX does
not have simple binding kinetics).

Plount Price, M.L. and Jorgensen, W.L. (2000) Analysis of Binding
Affinities for
Celecoxib Analogues with COX-1 and COX-2 from Combined Docking and Monte
Carlo Simulations and Insight into the COX-2/COX-1 Selectivity. J. Am.
Chem. Soc.
122, 9455-9466.

> Hi,
> How can you calculate Delta Gbind exptl from IC50?
>
>
> Thanks,
>
> Thomas
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo_at_scripps.edu
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu