Subject: estimation of binding constants

From: Christian Pilger <[email-masked]>
Date: Mon, 1 Mar 1999 17:19:20 +0100

Dear CCL'ers,

	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...).

Regards,

Christian

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 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]
 
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From: Christian Pilger <[email-masked]>
Date: Mon, 1 Mar 1999 17:22:06 +0100

Dear CCL'ers,

	is anybody aware of a software package that has a conformational
search tool applicable to ring-systems ?

Regards,

Christian