I have automated the process to make molecule galleries, which I am
finding very useful to my research, so I thought that I would share the
opportunity and take requests. It is quick and easy. For example, I did a bisphenol
search, and as I expected, the search turned up a few stilbenes,
which is the same molecular family as
resveratrol. Here is a link
to one of our
resveratrol galleries.
Suprisingly, it also
turned up some
DDT-like molecules, which possibly
indicates the care which must be exercised when using this class of molecules.
For example,
Bisphenol A is a noted teratogen, which demonstrates the caution which must be exercised
when using such molecules during pregnancy, nursing, and development. Here is a link to the
bisphenol gallery.
http://molecules.gnu-darwin.org/mod/Bisphenol-more.html
If you would find it useful, I am definitely interested in
taking
requests for molecule galleries. Be sure to check in the search
box and mod directory, because we already have thousands of galleries,
and thousands more are in the pipe now. Anyway, just send me the name
of your
favorite molecule.
As you may be able to tell, we have access for
galleries to about 1% or 0.5 million structures, in the total archive
thus far, but it is already quite useful. The automated jobs are
underway to fill in the rest. The next milestone is the capability to
index and make galleries for the remaining millions of molecules for
which we have pdb files already, which would be 5-10% complete. As always,
comments or suggestions are certainly welcome, and please feel free to pass along this info as you like.
Regards,
--
Michael L. Love Ph.D
Department of Biophysics and Biophysical Chemistry
School of Medicine
Johns Hopkins University
725 N. Wolfe Street
Room 608B WBSB
Baltimore MD 21205-2185
Interoffice Mail: 608B WBSB, SoM
office: 410-614-2267
lab: 410-614-3179
fax: 410-502-6910
cell: 443-824-3451
http://www.gnu-darwin.org/
Visit proclus realm! http://proclus.tripod.com/
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| The blog |
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Michael L. Love: I Love You!
Michael L. Love: parsley and allergies
Michael L. Love: parsley and triglycerides
Michael L. Love: Parsley odyssey continues
Michael L. Love: Community blog to rss extraction code
Michael L. Love: winter bicycling
Michael L. Love: more parsley info, anti-diarrhea and other matters
Michael L. Love: Parsley recipe
Michael L. Love: polyphenols and stable free radicals
Michael L. Love: some bio info, blog links, plus some molecules site news
Michael L. Love: USDA Database for the Flavonoid Content
Michael L. Love: recipe; flax oil, tyrosol lignans update
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