Finding Pharmacophore Features Using MOE

Browse the selected molecules which are in sdf format and import them to a database by clicking on import to database which opens a window. Browse the destination folder and specify the database name. This will create the database of molecules in mdb format (Fig. 4.78). 

Now open the. mdb file and chck on the open in the database viewer button. This will open the molecules in a separate window and the molecules can be visualized in the workspace by clicking on each of them (Ctrl + click for multiple selection) (Fig. 4.79). 

Now double click the first molecule in the database viewer table which will display the ligand in the workspace. Go to main menu compute pharmacophore query editor (Fig. 4.80). 

Chcking on the qnery editor will automatically generate the pharmacophore fea-trrres along with the opening of the editor window (Fig. 4.81). 

Clicking on the info button opens a window where we can choose the specific pharmacophore features as required for the study by selecting and deselecting the boxes. Each ligand can be visualized for analyzing its features (Figs. 4.82 and 4.83). 

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