From chemistry-request-: at :-ccl.net Mon Nov 3 18:23:37 2003 Received: from sentry.ucr.edu (sentry.ucr.edu [138.23.226.224]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA3NN5hP010527 for ; Mon, 3 Nov 2003 18:23:05 -0500 Received: from dopetec (dunn4470.ucr.edu [138.23.156.82]) by sentry.ucr.edu (Mirapoint Messaging Server MOS 3.2.1-GA) with ESMTP id ATA18660 for ; Mon, 3 Nov 2003 15:23:04 -0800 (PST) Reply-To: From: "Donald Keidel" To: Subject: CCL:Summary of Searchable Chemical Database - Substructures and Similarity Date: Mon, 3 Nov 2003 15:22:57 -0800 Organization: UCR Message-ID: <000001c3a261$6a162730$529c178a _-at-_)dopetec> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.3416 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Status: No, hits=-0.5 required=7.0 tests=QUOTED_EMAIL_TEXT version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id hA3NNbhP010561 Thank you all for all responses and all help. These comments have been a great help. Have a great day. Don Dear Donald, I have read your inquiry on CCL.NET. You should have a look at our C&$at$&ROL system (http://www.mol-net.de/software/carol/index.html) since C(+ at +)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: at :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.