KinomeRun is a python based GUI pipeline which can be used for performing the target screening with the ligand of interest. It can be used to perform inverse screening against the kinome structures. KinomeRun integrates AutoDock Vina for performing the virtual screening and Protein-Ligand Interaction Profiler for calculation of the kinome-ligand interaction patterns at Largescale. The customized filteration analysis using KinomeRun will enable the user to specify the interaction filteraction pattern of their own for target prioritization and ranking for visualization in the Kinometree produced by KinomeRender.

*Software Required to run KinomeRun: GNU Parallel (https://www.gnu.org/software/parallel/) Autodock Vina (http://vina.scripps.edu/) KinomeRender (http://biophys.umontreal.ca/nrg/resources.html) Protein-Ligand Interaction Profiler (PLIP) (https://github.com/ssalentin/plip) Kinome Dataset ( https://drive.google.com/open?id=1noH965krqB88SRkQnJgZBWZKo86Bk2y7 )

*KinomeRun Installation: Just unzip and run the python scripts provided directly to run the program.

Video tutorial for installation, virtual screening and cutomized filteration of KinomeRun is available at https://www.youtube.com/playlist?list=PLuIaEFtMVgQ7v__WigQH9ilGVxrfI1LKs

Alternatively, the video tutorial can be downloaded from the following link for offline visualization: https://drive.google.com/open?id=1PaQHKDnyVDmXcWSXzeJQGgwEZkPhgOAs (For the benefit of users to whom the youtube is not accessible)

There is no installation required. Provide the directory path of the tools installed as instructued in the manual for one time configuration.

This tool is distributed under the GNU General Public License (GPL). This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License. This program is distributed in the hope that it will be useful,but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

Usage

Start the GUI by running the command

python KinomeRun-v1.0.py

Version

v1.0

For direct command line usage, the users can run the kinomeRun_cmd.bash script.

Authors

Samdani.A & Umashankar.V

For queries please contact: [email protected]

[email protected]