CCL: multiple conformations analysis free\open source\academic free
software
- From: Michel Petitjean <petitjean.chiral^^^gmail.com>
- Subject: CCL: multiple conformations analysis free\open
source\academic free software
- Date: Wed, 24 Nov 2010 16:07:24 +0100
Sent to CCL by: Michel Petitjean [petitjean.chiral^gmail.com]
Dear Andrew,
Please have a look at the DIVCF freeware:
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#DIVCF
Best regards,
Michel.
Michel Petitjean
MTi, INSERM UMR-S 973, University Paris 7
35 rue Helene Brion, 75205 Paris Cedex 13, France.
Phone: +331 5727 8434; Fax: +331 5727 8372
E-mail: petitjean.chiral(!)gmail.com, michel.petitjean(!)univ-paris-diderot.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html
2010/11/24 Andrew Voronkov drugdesign||yandex.ru
<owner-chemistry(!)ccl.net>:
>
> 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
>