Usage instructions

1. Specify the input molecules

This web-server gives an estimation of the hERG inhibition profiles of drugs molecules from molecular structure.

There are four possible ways of entering molecular structure information.
1) Draw the molecule in the JME window to the right and click on the "Import" buttom to translate to SMILES.
2) Insert the SMILES strings of the molecules in the window to the left.
3) Read the SMILES strings from a file (*.smi)
4) Read the structures from a sdf file (*.sdf) Sample copy

The SMILES entry window and the smi file should have the following format (SMILES-string identifier). Multiple structures can be entered on separate lines.

CC(=O)OC1=CC=CC=C1C(=O)O Aspirin
CCOC(=O)C1=CC=C(C=C1)N Benzocaine
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl Chlordane
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC Malathion
C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3 Phenytoin
CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C Testosterone

Identifiers can be left out, entering SMILES only on separate lines.

2. Submit the job

Click on the "Submit" button. The status of your job (either 'queued' or 'running') will be displayed and constantly updated until it terminates and the server output appears in the browser window. It is estimated around 30 sec. to 45 sec. is needed to get an output per molecule.

At any time during the wait you may enter your e-mail address and simply leave the window. Your job will continue; you will be notified by e-mail when it has terminated. The e-mail message will contain the URL under which the results are stored; they will remain on the server for 24 hours for you to collect them.


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