Subject: estimation of binding constants (fwd)

From: Christian Pilger <[email-masked]>
Date: Mon, 8 Mar 1999 15:54:16 +0100

Dear CCL'ers,

	one week ago I posted a question concerning the estimation of
binding constans:

>	I did some docking on an enzyme/ligand complex. Now I have the
> problem of scoring the results i.e. prediction the binding constants for
> different enzyme-ligand alignments. I'd like to receive some information
> on this topic (molecular mechanics vs. quantum mechanics vs. empirical
> scoring schmemes...).

I got one answer:

> From: Carlos Faerman <[email-masked]> 
> Check out the following publication and the free software that can be
> obtained from the authors:

> "SCORE: A new empirical method for estimating the binding affinity of a
> protein-ligand complex" J. Mol. Model. (1998) 4, 379-394 

> and one contact
> e-mail address is : [email-masked]

Thank you very much.

Regards,

Christian
 
-----------------------------------------------------------------

 Dipl.-Chem. Christian Pilger          Uni-GH Paderborn
                                       FB 13 - Organische Chemie
                                       Warburger Str. 100 
                                       D-33098 Paderborn/Germany
 Tel.: 05251-60279/-602183         
 Fax : 05251-603245         email: [email-masked]

-----------------------------------------------------------------