Udock, the interactive docking entertainment system.

Protein-protein interactions play a crucial role in biological processes. Protein docking calculations' goal is to predict, given two proteins of known structures, the associate conformation of the corresponding complex. Here, we present a new interactive protein docking system, Udock, that makes use of users' cognitive capabilities added up. In Udock, the users tackle simplified representations of protein structures and explore protein-protein interfaces' conformational space using a gamified interactive docking system with on the fly scoring. We assumed that if given appropriate tools, a naïve user's cognitive capabilities could provide relevant data for (1) the prediction of correct interfaces in binary protein complexes and (2) the identification of the experimental partner in interaction among a set of decoys. To explore this approach experimentally, we conducted a preliminary two week long playtest where the registered users could perform a cross-docking on a dataset comprising 4 binary protein complexes. The users explored almost all the surface of the proteins that were available in the dataset but favored certain regions that seemed more attractive as potential docking spots. These favored regions were located inside or nearby the experimental binding interface for 5 out of the 8 proteins in the dataset. For most of them, the best scores were obtained with the experimental partner. The alpha version of Udock is freely accessible at http://udock.fr.

[1]  Katie Salen,et al.  Rules of play: game design fundamentals , 2003 .

[2]  I. Vakser Low-resolution docking: prediction of complexes for underdetermined structures. , 1998, Biopolymers.

[3]  Alessandra Carbone,et al.  Identification of protein interaction partners and protein-protein interaction sites. , 2008, Journal of molecular biology.

[4]  Sandor Vajda,et al.  CAPRI: A Critical Assessment of PRedicted Interactions , 2003, Proteins.

[5]  M. Blanchette,et al.  Phylo: A Citizen Science Approach for Improving Multiple Sequence Alignment , 2012, PloS one.

[6]  Silvia N. Crivelli,et al.  DockingShop: a tool for interactive protein docking , 2005, 2005 IEEE Computational Systems Bioinformatics Conference - Workshops (CSBW'05).

[7]  Ruben Abagyan,et al.  ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation , 1994, J. Comput. Chem..

[8]  Z. Weng,et al.  ZDOCK: An initial‐stage protein‐docking algorithm , 2003, Proteins.

[9]  C. Dominguez,et al.  HADDOCK: a protein-protein docking approach based on biochemical or biophysical information. , 2003, Journal of the American Chemical Society.

[10]  D. Ritchie,et al.  Protein docking using spherical polar Fourier correlations , 2000, Proteins.

[11]  Marc Baaden,et al.  Complex molecular assemblies at hand via interactive simulations , 2009, J. Comput. Chem..

[12]  Kenneth M Merz,et al.  Haptic applications for molecular structure manipulation. , 2007, Journal of molecular graphics & modelling.

[13]  Adrien Treuille,et al.  Predicting protein structures with a multiplayer online game , 2010, Nature.

[14]  David Baker,et al.  Protein–protein docking predictions for the CAPRI experiment , 2003, Proteins.

[15]  Conrad C. Huang,et al.  UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..

[16]  Linus Pauling,et al.  Molecular Models of Amino Acids, Peptides, and Proteins , 1953 .

[17]  Chris Crawford,et al.  The Art of Computer Game Design , 1984 .

[18]  Stephen R. Comeau,et al.  PIPER: An FFT‐based protein docking program with pairwise potentials , 2006, Proteins.

[19]  William E. Lorensen,et al.  Marching cubes: A high resolution 3D surface construction algorithm , 1987, SIGGRAPH.