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Article ID: 570 - Last Modified:

I need to define a constraint based on distance between the ligand and a few residues. Is it possible to create this constraint?

You can apply distance (NOE) constraints in Glide. These constraints are included with the positional constraints in the Positional/NOE tab of the Receptor Grid Generation panel. It isn't possible to set the constraint potential in Glide, however: Glide constraints are mainly, but not entirely, filters on acceptable poses at various stages of the docking process.

Another option would be to generate poses with Glide without constraints, and then apply a post-docking filter to identify those with the desired ligand-receptor distances. This can be done with the "Pose Filter" script, which is available from the Scripts menu in Maestro, and also from the command line. You could use a 'contact' filter, with the maximum contact distance set according to the desired NOE constraint distance.

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