Years ago
when I worked in a pharmaceutical company as an information scientist I had to
keep abreast of developments in chemical searching since the major part of my
job was to search the chemical literature for documentation of new substances. In my role as Technical Reference Librarian
at NJIT I am much more of a generalist since I teach students how to find
information in a wide variety of disciplines.
Very often I hear of a tool or service, but I am only familiar with it
in a very cursory way. I heard of InChI,
but I didn’t know any of the details of it.
Yesterday there was an e-mail on the CHMINF-L listserv by David Evans of
Reed Elsevier demonstrating videos released by the InChI Trust. I looked at the videos which were useful but
cursory and somehow was motivated to research this topic further.
I did the
obvious and did a Google search on InChi and found several useful sites
describing the worldwide chemical structure identifier standard:
http://en.wikipedia.org/wiki/International_Chemical_Identifier
- this Wikipedia entry is reliable
http://www.inchi-trust.org/ - InChI
Trust Web Site
These web
sites gave me enough information on this topic, but I felt I had to read a few
peer reviewed papers:
InChI - the
worldwide chemical structure identifier standard
By Heller,
Stephen; McNaught, Alan; Stein, Stephen; Tchekhovskoi, Dmitrii; Pletnev, Igor
From Journal
of Cheminformatics (2013), 5, 7. Language: English, Database: CAPLUS,
DOI:10.1186/1758-2946-5-7
InChI in the
wild: an assessment of InChIKey searching in Google
By Southan,
Christopher
From Journal
of Cheminformatics (2013), 5, 10. Language: English, Database: CAPLUS,
DOI:10.1186/1758-2946-5-10
At this point
I was ready to apply what I learned. I
was able to use Pub Med and ChemSpider to find out the InChI and InChIKey for
several molecules. I found out how to
use InChI and InChIKey to search
for molecules in Scifinder. There are ways to translate a structure into
InChI and the other way around.
I really want
to hone my skills in searching for structures.
I also downloaded structure drawing programs from ACD Labs and Accelyrs.
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