Subject: Re: CCL:FEP binding energy

From: Arne Elofsson <[email-masked]>
Date: 07 Jul 1997 20:50:16 +0200

Soaring Bear <[email-masked]> writes:

> Greetings:
> 
> 
> I have noticed that published studies of FEP energy calculations
> of inhibitor binding are largely on a pairwise basis, comparing
> small numbers of inhibitors (presumably due to computational cost).
> I am interested in locating studies which have compared at least
> a dozen.   I would appreciate any references.      Also, any
> examples with structure based affinity calculation (especially
> linear response approximation)?
> 

For linear interaction energy  approximations check the work of åqvist
, for instance Åqvist, J J.Comp CHem 17(1996), 1137

arne
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 Arne Elofsson     [email-masked] http://www.biokemi.su.se/~arne/
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