Dear Vedrin, dear All,

Chemical structure lookup service is developed by Dr.Marc Nicklaus from
NIC, with whom I have a collaboration for ~9 years. It is publicly
available for about 2 years, and the database is permanently increasing.

CACTVS is developed by Wolf-Dietrich Ihlenfeldt
(http://www.xemistry.com/), and currently this is the most poweful
publicly developed chemical database management system.

Kind regards,

Vladimir

> Dear All,
>
> I would like to bring to your attention some recent developments around
> the
> Chemical Structure Lookup Service:
>
> http://cactus.nci.nih.gov/lookup/
> http://cholla.chemnavigator.com/lookup
>
> Since quite a while there is a SOAP interface for CSLS available which
> mimics
> the functionality of the web service. More details about this interface
> are
> available here:
>
> http://cactus.nci.nih.gov/lookup/help.html#Q9
>
> A quite interesting development is the new RESTful interface for the
> Chemical
> Structure Lookup Service (the service is still in beta and will be part of
> a
> new CSLS version). It allows access to any identifier available in CSLS
> and to
> convert it into another representation, e.g.:
>
> http://cactus.nci.nih.gov/chemical/structure/CCO/inchikey
>
> The general format of the URLS are
>
> http://cactus.nci.nih.gov/chemical/structure/{identifier}/{method}
>
> Allowed identifier values are:
> - SMILES
> - Std. InChI/InChIKey (~50 million InChIKeys are available for lookup)
> - chemical names (~70 million)
> - NCI/CADD Identifier (FICuS, uuuuu)
> - RN numbers
>
> Currently available methods include:
> - /smiles
> - /inchi
> - /inchikey
> - /names
> - /image
> - /ficus
> - /ficts
> - /uuuuu
>
> ... and more are expected to come.
>
> Some further examples:
>
> http://cactus.nci.nih.gov/chemical/structure/CCO/names
> http://cactus.nci.nih.gov/chemical/structure/aspirin/image
> http://cactus.nci.nih.gov/chemical/structure/InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N/smiles
>
> We have developed and currently we are testing a demo client for this
> service.
> We have very positive impressions so far.
>
> Kind regards,
> Vedrin
>
>
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>


Vladimir Poroikov, Prof. Dr.
Head of Department for Bioinformatics
and Laboratory for Structure-Function
Based Drug Design
Institute of Biomedical Chemistry of Rus. Acad. Med. Sci.
Pogodinskaya Str., 10
Moscow, 119121
Russia
Tel: +7 499 246-0920
Fax: +7 499 245-0857