PURPOSE: Processes ZDock poses and calculates the contact surface area between the receptor and ligand proteins. The contact surface area is calculated as the change in the solvent accessible surface (SAS) area values upon formation of receptor-ligand protein complex:
The Contact SA is added as a new property in the ProteinPose tab of the input ZDock data and the values are also reported in the stardard output.
***Warning***, if you run this script on ZDockResults containing a large number of poses (i.e. 2000), it may take a while to complete.
INSTALLATION: Save contact_SASA_per_pose.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 contact_SASA_per_pose.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.
From a MS Windows command prompt: Type
"
contact_SASA_per_pose.pl ZDockResults.msv
From a Linux command prompt: Type
"
contact_SASA_per_pose.pl ZDockResults.msv
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.
REQUIREMENTS: A 3D window containing ZDock poses. If you don't want to calculate the Contact SAs for all poses, comment out line #87 and uncomment lines #91 and #92
EXPECTED RESULTS: A new attribute named 'Contact SASA' in the ProteinPose tab of the active 3D window
The attached .zip contains:
1. A README.txt
2. The contact_SASA_per_pose.pl DiscoveryScript
