Q-edit - Find compounds using OpenTox

Now enter the identifier of a compound in the text field as in the following figure:

Strike the return key or click the Load button to retrieve all available information from the online OpenTox web services at http://apps.ideaconsult.net:8080/ambit2. The details are loaded on the same view and are presented as follows:

The "Details" button gives you access to the various structural attributes of the compound like its SMILES string as well as to other identifiers like the CAS registration number and the INECS number as show in the next figure:

The user is then expected to discuss on the stereochemical structural attributes of the compound that can possible affect the reliability of the prediction. The "Stereo" button in the toolbar of the same view will open a new dialog box in which this information should be provided:

A list of synonyms is also loaded but the user might need to add one or remove some synonym that is invalid according to their opinion. For example in this example, the synonym "Molecule-1" needs to be removed:

You can add a synonym of your own using the green + button:

Finally, note that one can look up for a compound using directly its OpenTox URI, for example try http://apps.ideaconsult.net:8080/ambit2/compound/24793/conformer/372927 instead of "carbasalate calcium".