Visualize Glide XP scoring function terms with XP Visualizer

Glide XP Visualizer, visualizes Glide XP scoring function terms in Maestro. Its main  functions are:

• To display the Glide XP results from a pose viewer file (jobname_pv.mae) in a table of XP terms for each ligand.
  
• To provide 3D visualizations for XP terms. Information for these visualizations is read from the pose viewer file. The descriptor file (jobname.xpdes), which is also generated by Glide XP, can be used instead; it must be in the same directory as the pose viewer file.
• To allow selective evaluation of ligands (and groups of ligands) within the table. This helps you analyze ligands separately during the screening process.

Before you can use the Glide XP Visualizer, you must generate the descriptor information. This information is not included in a normal XP run. To generate it, select Write XP descriptor information in the Settings tab of the Ligand Docking panel. You should also select Write pose viewer file in the Output tab of the Ligand Docking panel to write the required pose viewer file.

If you forgot to check the 'Write XP descriptor information' option and have results of a long XP job and don't want to rerun it in order to generate the descriptors, you could run an XP job on your previous results with the "Ligand sampling" option set to "None (score in place only)". This will re-score the ligands (and add XP descriptors if you've selected that option), which is much faster than re-docking the ligands.

Eva