The NCI CADD Group is pleased to announce new or significantly upgraded web services and capabilities available at its web server http://cactus.nci.nih.gov.

 

Chemical Identifier Resolver (beta):

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http://cactus.nci.nih.gov/chemical/structure

 This service is a resolver for different chemical structure representations and identifiers, including those that do not carry any information about the structure itself. For instance, it can work as a Standard InChIKey Resolver, an NCI/CADD Identifier Resolver or a Chemical Name Resolver. The service also allows one to convert a given structure identifier into another representation or structure identifier.

Representations/identifiers supported are: Standard InChI/InChIKey, NCI/CADD Identifiers (FICuS, FICTS, uuuuu), SMILES, SDF, names, and a few other types of IDs.  See the web page for more information.

For those identifiers that require lookup, the underlying database currently contains about 67 million unique structure records, from which the respective Standard InChIKeys and NCI/CADD Identifiers have been calculated. For lookup by chemical names, 68 million names associated with 16 million unique structure records are currently available in the database. The database continues to grow.

Closely related are the new capabilities of resolving/converting chemical structure identifiers by simply using a URL adhering to the following scheme:

http://cactus.nci.nih.gov/chemical/structure/"structure identifier"/"representation"[/xml]

 

We just list a few examples here that should give you an idea of what's possible with this service.  For more detailed explanations, see the above web page.

 

Example: Standard InChI for chemical name string "aspirin":

http://cactus.nci.nih.gov/chemical/structure/aspirin/stdinchi

 

Example: Standard InChIKey of "ethanol" specified as SMILES string "CCO":

http://cactus.nci.nih.gov/chemical/structure/CCO/stdinchikey

 

Example: Unique SMILES string of chemical name string "benzene":

http://cactus.nci.nih.gov/chemical/structure/benzene/smiles

 

Example: SD File for chemical name string "morphine":

http://cactus.nci.nih.gov/chemical/structure/morphine/sdf

 

Example: Chemical names for Standard InChIKey "InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N" (Standard InChIKey of "ethanol"):

http://cactus.nci.nih.gov/chemical/structure/InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N/names

 

Example: Synonyms for chemical name string "aspirin":

http://cactus.nci.nih.gov/chemical/structure/aspirin/names

 

 Optical Structure Recognition:

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http://cactus.nci.nih.gov/osra/

 Converts graphical representations of chemical structures into SMILES. OSRA is available both as a downloadable open source code package and a simple web interface we've created on our server:

 http://cactus.nci.nih.gov/cgi-bin/osra/index.cgi

 

The capabilities of OSRA have been substantially improved in the current version.

 

The NCI/CADD databases and web services team: Markus Sitzmann, Igor V. Filippov, Marc C. Nicklaus

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  Marc C. Nicklaus, Ph.D.                 NIH/NCI at Frederick

  E-mail: mn1@helix.nih.gov               Bldg 376, Rm 207

  Phone:  (301) 846-5903                  376 Boyles Street

  Fax:    (301) 846-6033                  FREDERICK, MD 21702      USA

             Head, Computer-Aided Drug Design (CADD) Group

      Laboratory of Medicinal Chemistry, Center for Cancer Research,

  National Cancer Institute at Frederick, National Institutes of Health

          http://ccr.cancer.gov/Staff/Staff.asp?profileid=6282

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