PURPOSE: Create a Pharmacophore Query from a core within a protein active site to use with the "Dock Ligand (Pharmacophore Restraints and CHARMm)" protocol. The query consists of a substructure query with a location constraint on each query atom.

USAGE: From the DS Client: Select the core (within the protein active site) that is to be convert to the query. From the Files Explorer, double-click on the CreateQueryFromCore.pl to launch the script or right-click on the file and select Open With | Script Window then launch the script using the Run command from the Scripting toolbar.

AUTHOR: Sumeet Salaniwal

DISCLAIMER: This custom script is compatible with Discovery Studio 2.1. 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. For any questions or comments, please email ssalaniwal@accelrys.com