Knowledge Base

Article ID: 759 - Last Modified:

I have a situation where I want to dock a set of molecules that are atropisomers. The problem I have is that Glide doesn't recognize this and treats the bond as rotatable. What do I do?

The conformation generator in Glide does not consider rotational barriers. However, you can apply torsional constraints so that the rotations about such bonds are restricted. You can set up these constraints in the Torsional Constraints tab of the Ligand Docking panel.

Keywords: Docking, rotatable bond, Maestro

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles