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Article ID: 649 - Last Modified:

How do I define the active site for Glide grid generation if I don't have a ligand?

You can define the active site by picking residues in the receptor. In the Site tab of the Grid Generation panel, select the option 'Centroid of selected residues' then click the 'Specify Residue' button, and pick the desired residues. You do not have to pick all the residues, just enough residues so that the centroid is about in the middle of the active site.

You should then ensure that for the Size option you select 'Dock ligands with length' and set the maximum diameter of the ligands that you want to dock with the slider.

Keywords: define grid box, select residues, active site, Maestro

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