From owner-chemistry@ccl.net Wed Nov 24 08:29:00 2010
From: "Andrew Voronkov drugdesign||yandex.ru" <owner-chemistry _ server.ccl.net>
To: CCL
Subject: CCL: multiple conformations analysis free\open source\academic free software
Message-Id: <-43211-101124081503-2141-zwxlylMK3b9sGGL1b1pDJA _ server.ccl.net>
X-Original-From: Andrew Voronkov <drugdesign%%yandex.ru>
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Date: Wed, 24 Nov 2010 16:14:53 +0300
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Sent to CCL by: Andrew Voronkov [drugdesign[]yandex.ru]
Dear CCL users, I have the next goal - to study multiple conformations of the compounds and  check the correlation with the biological activity. I'd like to cluster let's say top 50 conformations and divide them into similarity clusters as well as get representative and\or average structures for each of the clusters.
Is there any software which can help me with this? The conformations were generated using Frog2 server.


Best regards,
Andrew