Subject: CCL:Summary of Searchable Chemical Database - Substructures and Similarity

From: "Donald Keidel" <dopetec_at_dslextreme.com>
Date: Mon, 3 Nov 2003 15:22:57 -0800

Thank you all for all responses and all help.  These comments have been
a great help.  Have a great day.

Don

Dear Donald,

I have read your inquiry on CCL.NET. You should have a look at our C@ROL
system (http://www.mol-net.de/software/carol/index.html) since C@ROL
offers 3D pharmacophore searches, substructure searches, similarity
searches, and innovative transformation searches in its chemical
databases.

Please, check also
http://www.mol-net.de/software/carol/carol_moreinfo.html in order to
download additional information material.

On http://www.mol-net.de/software/carol/carol_demo.html you may have
free access to the demo version of C@ROL.

Please, contact me for further questions.

Best regards,

Matthias Pfvrtner

Hi Don,
> 
> Try ChemNavigator at www.chemnavigator.com (you have to register).
> 
> You'll get access to more than 12 million chemical samples, a search 
> interface, and all info to order compounds.
> 

Another commercial (free demo accounts) alternative which is somewhat
complementary to CAS is http://infochem.de 

SPRESIweb has 4.5 million organic and organo-metallic compounds,
searchable by structure, substructure and reaction; 3.5 million
reactions abstracted from 380000 references (including 98000 patents).

Donald, ChemNavigator has an evaluation for access to their large
database. See their website. Another large one is MDL s screening
collection database. Otherwise, I recommend a slower step of just
contacting vendors and getting their catalogs in SDF format shipped
(freely available) to you regularly.

--Ajit

I think Asinex has a similar collection...
Doug H
Douglas Henry

I suggest that you contact Tripos.  Tripos has developed a number of
software products, e.g. UNITY, for mining data bases.

Donald,

Did you try the NCI database (cactvs.nci.nih.gov) ?

Dear Mr. Keidel,

we received your request in chemystry_at_ccl.net according a "Searchable
Chemical Database". Have you already heard about SPRESIweb? In case not,
we would like to introduce you SPRESIweb:

SPRESIweb is a structure and reaction database containing 4.5 million
organic and organometallic compounds and 3.5 million reactions
abstracted from 380,000 references and 98,000 patents covering the
chemical literature published since 1974.  Therefor SPRESIweb is one of
the largest structure and reaction databases worldwide. SPRESIweb
includes also comprehensive additional factual data on chemical,
physical and biological properties of the compounds as well as textual
information like keywords and conditions described in the references.

The search can be carried out for molecules, reactions and references.

SPRESIweb offers a lot of different links to external sources like
several document delivery services (such as FIZ AutoDoc, CISTI and soon
subito), patent offices (Espacenet, US Patent & Trademark Office and
MicroPatent)and ChemNavigator.

Unfortunately we don't have a link ready yet to an external supplier of
chemicals as you asked in your request. In case of a special request of
a chemical compound we could suggest www.chemie.de as a source to search
for different suppliers who offers the compound.

To learn more about SPRESIweb we offer you a free test account for four
weeks to SPRESIweb. Just let us know whenever you like to  test it. We
are pleased to help you.

Hope this information is helpful for you

Best Regards
Claudia Pick and the SPRESIweb Team

maybridge
http://www.maybridge.com/

provides online search of its compound database

regards
Fabien

Hi Donald,

I recall receiving a free CD from MDD with a database of virtually
available compounds collected from hundreds of companies and
universities around the world - maybe it could be of use?

Their website is www.worldmolecules.com

/Mads

Hi Donald,

here is a list of some companies selling chemical compounds.
I think all of them provide their libraries in SD/MDL
format for download or on CD. Of course you still need
a program to do the search. We use commercial
software, but I'm sure there are cheap or even free alternatives, at
least to do some of the simpler things. I hope this helps, Uwe

InterBioScreen
ChemicalDiversity
IFLAB
ComGenex
Nanosyn
TimTec
Aldrich
TimTech
SIGMA
FLUKA
BioNet
Pharmeks
OrionResearch
TosLab
Asinex
Maybridge
Specs
Tripos
Chembridge

Hi Don,

Try ChemNavigator at www.chemnavigator.com (you have to register).

You'll get access to more than 12 million chemical samples, a search
interface, and all info to order compounds.

Cheers,
Sorel.