ECHET98 ConferenceSearching the ECHET98 molecular database

EITHER Define a search query using SMILES: (For example benzene is c1ccccc1 )
OR Define a search query using a locally saved MDL MOLFILE or PDB file. Select the file using the browse button. Entering text in the box will not work. If you cannot see a button next to the following box, then upgrade your browser to Netscape 3 or 4 or IE 4.
Select the number of hits in the results page:
once a SMILES string or file have been entered
if there has been a major mistake.

Help on How to perform a search

There are two ways of creating a molecular search query.
  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;
  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.


    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.

    Chris Leach 03/03/1988