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Article ID: 725 - Last Modified:

I got the following error message from a Glide docking run with a ligand that has a large ring:

Impact: WARNING calculate_priority(): unexpected sidechain atom name: ' N1 '
Failed to generate ring conformations

What do I do?

Glide's ring sampling is template-based (the same underlying library that LigPrep uses), and the ring structure you have is not in the ring template library. As a result, Glide uses the input ring conformation, but generates poses with varying side-chain conformations.

You can use the ring_templating utility to generate ring templates for systems where no template is available, and add those to your user resources area so the they are picked up by Glide. This utility is described in the MacroModel User Manual. Ring templates are added to the library almost every release, so the problem of missing ring templates should become less frequent.

As another workaround you could generate the ring conformations externally (say, with a MacroModel Conformational Search), and then use those conformations as input for Glide.

Keywords: macrocycles

Related Articles:

#743: How do I determine if a particular ring is included in the template library?

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