All-
Chemical Entities of Biological Interest (ChEBI) is dictionary of small
molecular entities. While it understands SMILES, it does not have Jmol's
ability to FIND SMILES. Nevertheless, one can query the dictionary with an
InChiKey. With the help of NIH/NCI Resolver, therefore, a Jmol model can be
used to directly query the dictionary:
http://www.ebi.ac.uk/chebi/advancedSearchFT.do?searchString='InChIKey=BSYNRY
MUTXBXSQ-UHFFFAOYSA-N'
with Resolver making the SMILES to InChiKey translation.
ChERBI is a user driven database that currently contains 18000 compounds. A
brief discussion of ChEBI is here:
http://precedings.nature.com/documents/3525/version/1
>From a teaching perspective, this attracted my attention because it is a
nice way to include bioinformatics into an instructional setting under the
Jmol umbrella. While there are query accessible molfiles available via
ChERBI, this is not the main point. Resolver and PubChem are much better
general sources. The main point is that with one click in Jmol make the
query, "Is the small molecule in my Jmol window of biological interest?" I
have not yet hooked the CheMagic model kit to this site, but I expect to do
so sometime this week.
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
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