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Article ID: 648 - Last Modified:

Do I have to create a new grid for each ligand I attempt to dock?

No. Just create one grid, with a size that covers the region where you would expect ligand atoms to be located. No ligand atom can be outside the grid box in a docked pose, so making the grid too small (e.g., if you set the grid size according to a small 'picked' Workspace ligand) could prevent full exploration of the active site.

If you are concerned about the ligand making changes in the receptor conformation, you could consider using Induced Fit Docking on the most important poses from a Glide docking run.

Keywords: grid generation , ligand, grid box size

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