MolBench Editor

Figure 3. MolBench's "MolBench Editor" workspace. Session name (1), Molecular Properties (2), Ligand editing/drawing workspace (3), Generated ligand's daylight SMILES (4), Get Properties (5), Results (6), Compare and Export (7), and Back (8) are among the available workspace options and information.

After creating a session, the user must draw or paste (Ctrl + v) a SMILES of the relevant molecules in the ligand's workspace (Figure 3, option 3). Finally, the user needs to hit the “Get properties” option (Figure 3, option 5) to obtain the docking score, physicochemical characteristics, and binding pose information.