Several Docking protocols in Discovery Studio have options for receptor atoms to move during docking or refinement. These include Dock Ligands (LibDock) and Dock Ligands (GOLD). The resulting output stores the flexible receptor atoms coordinates with the Ligand poses. The attached protocol can be used to read in the output Ligand and Receptor files from such jobs and combine each into an individual complex mol2 file for each ligand pose. These can then be used for further refinement such as Molecular Dynamics.

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 Update Receptor from Ligands.ppxml file and enter it as the File Name.​​​​​​​

DISCLAIMER: This custom protocol is compatible with Discovery Studio 2022 and Pipeline Pilot server version 2022. The code or software provided by Dassault Systemes Biovia Corp. ("BIOVIA") in conjunction with this request is provided under the same license terms and restrictions as the underlying BIOVIA software it is intended to be used with, including license duration and location based restrictions, with the following exceptions. This software is provided on an AS-IS and AS-AVAILABLE basis with no guarantee or warranty, and is not subject to maintenance, updates, or support. When your license to use the underlying BIOVIA software terminates, your license to use this software will also terminate. BIOVIA makes no warranty that this software will be usable for any purpose.