Selection of descriptors with potential modeling ability

When molecular descriptors will be used to model some molecular property (i.e., QSAR/QSPR analysis), then a preliminary variable selection can be carried out by Dragon according to the flow chart below.

To export only the molecular descriptors that have the maximal correlation with a selected property of molecules, the following operations have to be carried out:

1.click the shortcut 'Molecules' icon_load to load the molecular structure files of interest;
2.click the shortcut 'Descriptors' icon_descriptors to select and calculate molecular descriptors;
3.click the shortcut 'External variables' icon_add_variables to launch the import procedure;
4.click the shortcut 'Correlation' icon_correlation to open the window 'Correlation Analysis' and select the property of interest;
5.set the desired correlation thresholds
6.click the 'Save' button.

 

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