Subject: macrocycles

From: Lucilla angeli <angeli2.-at-.student.unisi.it>
Date: Wed, 25 May 2005 11:12:09 +0200

Dear CCLers

I had a question about the docking of cyclic compounds, like macrocyclic 
lactones or macrolides.
Does anyone know or have ever applied a computational protocol to dock 
macrocycles with many degrees of freedom into a protein?
I don't know how to approach the problem....
Perhaps a conformational analysis with Maestro and then a  docking with 
Autodock (that, however, is not able to take into account the 
flexibility of the ring)......
I wait hopeful for your suggestions.

Thanks in advance
Lucilla Angeli