PURPOSE: This script is intended to work on a series of protein-ligand complexes all found in one Molecule Window.  It assumes that you have selected amino acid residues in each protein. It then identifies ligands that are within a specified distance (\$radius) of the selected residues for that complex. A new group, called "Found Ligand", which contains the found ligand atoms is created for each molecule .

INSTALLATION: Save LigandsFoundNearSelection.pl to a local directory or location accessible from the Files Explorer

USAGE:

From the DS Client: From the Files Explorer, double-click on the LigandsFoundNearSelection.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.

DISCLAIMER: This custom script is compatible with Discovery Studio 2.5.5 and 3.0. 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.

REQUIREMENTS: This script will run on the most recently viewed Molecule Window. It assumes that you have amino acids selected in each molecule.

EXPECTED RESULTS: New groups added to Molecule Window called 'Found Ligand'.

The attached .zip contains:
1. The LigandsFoundNearSelection.pl DiscoveryScript