Docking Results Tables

The output from the tools Dock Ligands (Ligand docking using the Dock Ligands tool) and Screen Ligands (Screen ligands) is a Docking Results Table. This table has the same options in the Side Panel as a Molecule Table and extra columns with output data for the docked ligands. What makes a Docking Results Table special is the ability to have the Molecule Project, with the binding site setup used for docking, embedded in the table. The option to embed the Molecule Project is found in the Dock Ligands and Screen Ligands wizards (figure 10.23).

Image embed_docking_target
Figure 10.23: The option to embed the Molecule Project is found in the Dock Ligands and Screen Ligands wizards.

This will ensure that the setup used for the docking simulation is saved together with the output, and that the ligand binding modes resulting from the dockings can always be seen with the binding site in the way it was set up (see Viewing Molecule Table structures in 3D). Be aware that for tables with only a few molecules, the embedded Molecule Project will increase the disc size of the tables considerably.