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Article ID: 713 - Last Modified: May 16, 2011

I have done XP docking for around 25 molecules and I got the best ten molecules as output. How can I see the docking score for all 25 molecules?

By default, Glide reports the results for the top 10000 ligand poses, unless the number has been changed on the Output tab. If you changed the number of poses to return, you'll be able to recover the results for the other molecules only if you ran a distributed Glide job. In this case, all the docking results are present in the subjob _pv.maegz or _lib.maegz files, while only the top few are merged to the final jobname_pv.maegz or jobname_lib.maegz file.

If you aren't limiting the number of output ligands, but Glide XP is returning results only for 10 of the 25 molecules, then the remaining ligands didn't dock successfully. This could happen if the ligands were not prepared properly, if they were too large, if you're using constraints, or if they simply don't fit well into the active site. You should look in the log file to see the reasons given for the failure to dock the other ligands.

Keywords: XP docking output, number of ouput ligands, Glide

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