Result

Figure 5. The MolBench results panel. The panel houses enhanced features and options such as Compare and Export (1); List of generated or edited SMILES (2); Docking scores and molecular properties panel (3); 2D structure (4); SMILES selection check box (5), Docking Visualisation (6); Remove (7); and Load to editor (8).

Load to Editor

With this option, the user may load previously created SMILES straight into the drawing workspace.

Export

This option allows the user to export all displayed smiles with detailed properties as a CSV table or just the smiles they have selected.

Docking Visualisation

To complete docking and obtain the docking score of the target ligand, users must press the “Get Score” button (green box in Figure 5). Clicking directly on any SMILES on the results panel will launch the pose viewer window (Figure 6).

Figure 6. The MolBench Docking visualisation panel.

Ligand comparison

Once the two SMILES of interest have been selected from the result panel, the "compare" button—denoted by a blue box (see Figure 5)—will become active. Clicking 'compare' will open a new window with a detailed comparison of noncovalent interactions (Figure 7).

Figure 7. The MolBench module “Compare Molecules” screen displays the results after successfully completing a job submitted via the ‘compare’ function for the two molecules of interest.*

Note: *The image displayed in Figure 7 is a representational image.