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Article ID: 689 - Last Modified:

I would like to perform docking by placing the centroid of the first ring in the centroid of the native ligand. Is it possible to do so with Glide?

You should be able to do this with core constraints, if the ligand to be docked is similar to the native ligand, so that a SMARTS pattern matching the native ligand also matches the ring in the ligand to be docked.

Keywords: centroid, core constraint, rings

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