[QSAR] DSSTox website update and new Structure-Browser

[List for Members of Cheminformatics and QSAR Society]

Dear All:

A major update to the DSSTox website went live yesterday (29Aug2007),
with all refomulated data files (fully relational data tables in our
Master inventory), some new files and new content, and a new public
Structure-Browser application (created from public/open source tools)
that can search through all or selected DSSTox data files.  The website
can be accessed at the same URL as previously:
http://www.epa.gov/ncct/dsstox/
and all the new updates are summarized on the home page.

The DSSTox Structure-Browser can be directly accessed at the URL:
http://www.epa.gov/dsstox_structurebrowser
[Do not underestimate the hurdles that one needs to overcome in an
organization like the US EPA to post a small public application of this
sort on the public internet.]

Although the structure-browser is simple by chemist/modeler standards, I
will believe it will serve our purposes well, bringing toxicologists and
others in EPA into the structure-searching world in a non-intimidating
way (with lots of hyperlinks to help, field definitions, etc), and
opening up a highway to link these users to bigger public resources,
such as PubChem.  We have designed the Structure-Browser so that a
simple URL can access the browser from the outside and specify one or
more data files to search through.  For example, the NTP on-line
database website and the EPA IRIS website will at some point in the near
future (we hope) include a link to our browser to offer their users the
option to structure-search their website inventory with the URLs:
http://www.epa.gov/dsstox_structurebrowser/?dbs=NTPBSI
http://www.epa.gov/dsstox_structurebrowser/?dbs=IRISTR

Please check it out.  We welcome your feedback.  Now that we have this
major update out of the way, our next priority will be to get our
published DSSTox inventory into PubChem (tailoring this to assay
content), retrieve PubChem CIDs for our inventory, and provide a link
directly to the PubChem CID results page from our Structure-Browser's
Substance Results page.  After that, we move to publishing our backlog
of data files and move on to new data.  Hopefully the next website
additions won't take a year this time.

Thanks and regards to all,
Ann Richard


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Ann M Richard
Mail Drop D343-03
National Center for Computational Toxicology (NCCT)
Office of Research & Development
US Environmental Protection Agency
Research Triangle Park, NC  27711
tel:  919-541-3934
fax:  919-685-3263
email: richard.ann at epa.gov
DSSTox Website: http://www.epa.gov/ncct/dsstox/
NCCT:  http://www.epa.gov/comptox/
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