Adding Molecules

You can add additional molecules to be searched at any time by clicking the Grab Molecule(s) from ChemDraw button at the bottom of the Molecule Evaluation page or by selecting the Actions->Grab from ChemDraw menu option.

Clicking this button will add the molecule in the active document in ChemDraw, and add it to the Molecule Evaluation page. If there are multiple molecules in the active ChemDraw document, they will each be added individually to the Molecule Evaluation page.

Molecules brought in from ChemDraw are automatically assigned a name based on their position in the list. These names can be changed via a slow double click on the molecule name (like renaming files in Windows Explorer).

To check whether or not a molecule is able to match the pharmacophore, click the + sign next to its name. This will expand the molecule and show you a list of possible mappings, if any, of the pharmacophore onto the molecule's atoms. See the next section for information about working with these mappings.

Another option for adding molecules is to load all the compounds in an SD file using the Actions->Load SD File menu item. You will be prompted for the name of an SD file to load. All molecules in that SD file will be added to the Molecule Evaluation page.