Searching the ECHET98 molecular database

Help on How to perform a search

1. SMILES strings: This is an atom-connection descriptor which can be generated, typed or pasted straight into the box above. To generate a SMILES string, use one of the following methods;
   • Invoke the JME (Java Molecular Editor) kindly provided by Peter Ertl of Novartis. Ensure your browser supports Java and click on the Sketch Molecule button at the top. A separate molecule drawing window should appear. Once your molecule is defined, click on the 'Generate SMILES' button to return to this page. A SMILES string should appear in the box above. You cannot generate reaction schemes with the JME editor, nor e.g. organometallic species. If your organisation operates a firewall, you might be having difficulty in starting the JME editor. Try connecting to the conference site using the following form to see if this solves the problem; http://155.198.232.23/ectoc/echet98/ .
   • Using, Chemdraw Pro V 3.5, 4.0 or 4.5, by drawing the molecule, selecting it and then from the Edit pull-down menu invoking Copy as->SMILES. Go back to your web browser and paste the string into the SMILES box in the form above.
   • By 'hand', using instructions to be found at Daylight Chemical Information Systems, Inc. or locally on the conference server.
2. Using a locally saved molecule or PDB file: This will only work for Netscape 2.x and above and browsers that support file uploading to the conference server. Generate a Molfile using ISIS draw or ChemDraw. Select the molecule using the select tool. In the menus select File->Export->Molfile... and save the molecule on your hard disk. Return to your browser and select the 'Browse...' button in the form and find and select your MOLfile in the dialogue box. You may need to change the 'Files of type:' at the bottom to 'All Files (*.*)' or 'MDL MOLFile (*.mol)' to see the MOLFiles. Click on 'Open' to add it to the form.Follow a similar procedure for 'Brookhaven Protein Databank (*.pdb)'.

   Once the molecular query is in the form, press the 'Search for similar molecules' button.

   Notes to authors

   We are encouraging authors to submit molecules from their articles to the conference molecular database. Please go to the molecule registration form. You will need your conference ID and password.

   Background

   The conference molecular database has been setup to allow participants to search for molecules described within articles and posters, and to allow molecular fingerprinting of each article on the basis of molecular similarity.

   We are using two THOR databases, one to store the article information such as the title etc. and the other stores the molecular information. A MERLIN server mirrors the molecular database allowing similarity searches to be performed. These databases were created using the Daylight toolkit. The similarity searches will take at least 20 seconds to perform, but the network traffic may make the search appear longer. Molecules added by the authors will be available within an hour when the MERLIN database is refreshed.

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   Chris Leach 03/03/1988