CCL: comparing database results
- From: "Aniko Simon" <aniko_+_simbiosys.ca>
- Subject: CCL: comparing database results
- Date: Tue, 20 Mar 2007 11:13:31 -0400
Sent to CCL by: "Aniko Simon" [aniko-.-simbiosys.ca]
Hi Iain,
eHiTS LASSO (free for academic users) does exactly what you need,
i.e. finds compounds that have similar activity as your existing hit-list.
In fact, eHiTS LASSO is even better than a mere structural similarity search,
because it focuses on the similarity of interaction points without requiring
the same underlying structure, thus you have a better chance of finding novel
scaffolds while preserving the important pharmaceutical activity.
For more information on eHiTS LASSO, please visit:
http://www.simbiosys.ca/ehits_lasso/
Regards,
Aniko
Iain MacDougall iain.macdougallstudentmail.newcastle.edu.au wrote:
> Sent to CCL by: "Iain MacDougall"
[iain.macdougall\a/studentmail.newcastle.edu.au]
> I have two sets of compounds from in silico database searching. I have
compared the compounds and have found that none are identical, however I wish to
find similar hits as well. I can do this by eye for small numbers of hits but
this will be impossible for some of my larger hitlists. Does anyone know of
freeware that will do some kind of structural comparison/similarity searching
for me?
> Thanks for your help!>