Related Experiment Video
Updated: Feb 23, 2026
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
SnapDock-template-based docking by Geometric Hashing
Michael Estrin1, Haim J Wolfson1
1Blavatnik School of Computer Science, Tel Aviv University, Tel Aviv, Israel.
Motivation:
A highly efficient template-based protein-protein docking algorithm, nicknamed SnapDock, is presented. It employs a Geometric Hashing-based structural alignment scheme to align the target proteins to the interfaces of non-redundant protein-protein interface libraries. Docking of a pair of proteins utilizing the 22 600 interface PIFACE library is performed in < 2 min on the average. A flexible version of the algorithm allowing hinge motion in one of the proteins is presented as well.
Results:
To evaluate the performance of the algorithm a blind re-modelling of 3547 PDB complexes, which have been uploaded after the PIFACE publication has been performed with success ratio of about 35%. Interestingly, a similar experiment with the template free PatchDock docking algorithm yielded a success rate of about 23% with roughly 1/3 of the solutions different from those of SnapDock. Consequently, the combination of the two methods gave a 42% success ratio.
Availability And Implementation:
A web server of the application is under development.
Contact:
michaelestrin@gmail.com or wolfson@tau.ac.il.
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