PURPOSE:

The Consensus Score protocol in Discovery Studio uses the entire set of poses across all molecules to rank order your output. This approach makes perfect sense when your goal is to rank order a series of molecules using multiple scoring functions at the end of a docking run.

However, one may wish to with rank order poses of each molecule individually, to assess which molecular pose is preferred across a series of scoring functions.

The output will result in a series of poses of one molecule, each prioritized by the consensus score (1 to the total number of scoring functions selected). You will then move to the next molecule and do the same rank ordering of poses.

USAGE:

This protocol can be launched from both the Discovery Studio and Pipeline Pilot clients. To install in Discovery Studio only, go to the Protocol Explorer, right-click over the folder you want to add the protocol to, choose Import, navigate to the location of the .xml file and enter it as the File Name.  If you run the protocol from Pipeline Pilot, you will have to manually enter in the Input Properties.  In Discovery Studio, the Input Properties will be displayed as a selected list by default.

REQUIREMENTS:

Discovery Studio Embedded Collection and a DS_LIGANDSCORE license.

DISCLAIMER:

This custom protocol is compatible with Discovery Studio 2.5.5 and Pipeline Pilot server version 7.5.2 (SES). It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.