MOE provides a command-line interface (CLI) for performing molecular docking, which can be accessed using the "moe-dock" command. The "moe-dock" command takes a number of input files and parameters, which can be specified on the command line or in a parameter file.

To create a docking grid in MOE, you can use the "moe-grid" command. This command takes a receptor structure file and generates a grid file that can be used for docking. The command also takes a number of parameters that control the size and spacing of the grid.

Here is an example command to generate a docking grid using MOE's CLI:

```

moe-grid -receptor receptor.mol2 -grid ligand.grid -spacing 0.5 -range 16

```

Command to generate grid file named "ligand.grid" with a spacing of 0.5Å and a range of 16Å around the receptor molecule in the file "receptor.mol2".

MOE also provides a number of scripts for performing molecular docking, including Python scripts. These scripts are available in the "scripts" directory of the MOE installation. One of the most commonly used scripts is "moe-docking.py", which performs docking using a receptor and ligand file, and generates a set of docked poses.

Here is an example command to run "moe-docking.py" using the command line:

```

$MOE_HOME/scripts/moe-docking.py -receptor receptor.mol2 -ligand ligand.mol2 -grid ligand.grid -o docked.mdb

```

This command docks the ligand molecule in the file "ligand.mol2" to the receptor molecule in the file "receptor.mol2", using the grid file "ligand.grid" generated earlier. The output is written to a MOE database file named "docked.mdb".

Hope it helps!!

Credit: Mostly AI tool