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Molecular Docking Game




Faculty Members
Dr. Lydia Tapia
 
Postdocs
Dr. Bruna Jacobson
 
Graduate Students
Torin Adamson
Kasra Manavi
 
Collaborators
Dr. Patrick Kelley
April Suknot
 
Alumni
John Baxter
 

Molecular docking is an important problem in biology for the study of immune systems, allergies, and many more processes. Automated methods for solving molecular docking can be computationally expensive, instead, we use an approach to take advantage of human intuition. To accomplish this, we developed a molecular docking game that was expanded to a crowdsourcing application. The molecular docking game records all states of ligand proteins during gameplay. Single states can be scored and selected as potentially docked states, while all the states can be combined incrementally into a roadmap which lets us perform motion planning between two ligand states.



Video clip of a single example user run using a haptic device


The haptic device provides three degrees of freedom force feedback to the user as they move the ligand. This force feedback is based on the gradient of the potential energy between the atoms in the ligand and receptor protein. A player using a haptic device can be guided by this feedback into possible docking sites for the ligand. Each molecular docking game session, the user finds the possible docking site they can.


Ligand states recored form gameplay are built into a roadmap


The Ligand Fits in Many Locations on Receptor


The score shown back to the user is based off of the potential energy and reflects the quality of the possible docking sites. All the ligand states in between these possible sites are also recorded to a customizable amount of precision. These states can be combined into sets from multiple players and sessions for roadmap constructions. Each edge in the roadmap represents a transition between the two ligand states and is weighted by the potential energy barrier. Finding the shortest weighted path through the roadmap is useful for predicting possible ligand motion paths around the receptor protein.


Score Feedback When Finding Lower Energy Ligand States


High Score List can Show Relative Performance




Publications & Papers

  • Torin Adamson, John Baxter, Kasra Manavi, April Suknot, Bruna Jacobson, Patrick Kelley, Lydia Tapia, "Molecular Tetris: Crowdsourcing Molecular Docking Using Path-Planning and Haptic Devices", In Proceedings of the ACM SIGGRAPH Motion in Games (MIG), pp. 133-138, Los Angeles, CA, Nov 2014. (pdf, Bibtex)

  • Torin Adamson, John Baxter, Kasra Manavi, Bruna Jacobson and Lydia Tapia, "Crowdsourced Molecular Docking Using Path-Planning and Haptic Devices", In Proc. RSS Workshop on Robotics Methods for Structural and Dynamic Modeling of Molecular Systems (RMMS), Berkeley, CA, USA, July 2014.
    (pdf, BibTex )





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    1 University of New Mexico,
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    Department of Computer Science and Engineering | School of Engineering | University of New Mexico