Related Experiment Video
Updated: Mar 14, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
Performance of ZDOCK and IRAD in CAPRI rounds 28-34
Thom Vreven1, Brian G Pierce1, Tyler M Borrman1
1Program in Bioinformatics and Integrative Biology, University of Massachusetts Medical School, Worcester, Massachusetts, 01605.
Abstract:
We report the performance of our protein-protein docking pipeline, including the ZDOCK rigid-body docking algorithm, on 19 targets in CAPRI rounds 28-34. Following the docking step, we reranked the ZDOCK predictions using the IRAD scoring function, pruned redundant predictions, performed energy landscape analysis, and utilized our interface prediction approach RCF. In addition, we applied constraints to the search space based on biological information that we culled from the literature, which increased the chance of making a correct prediction. For all but two targets we were able to find and apply biological information and we found the information to be highly accurate, indicating that effective incorporation of biological information is an important component for protein-protein docking. Proteins 2017; 85:408-416. © 2016 Wiley Periodicals, Inc.
Related Concept Videos
Competition
Fermi Level Dynamics
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
Clamper Circuit
Within this circuit, the diode's orientation prompts the capacitor to charge up to the level of the most negative peak of the input signal. Upon reaching this state, the diode ceases to...
Wald-Wolfowitz Runs Test II
For binary data, runs are identified using symbols such as + and −, or equivalently, 1s and 0s. In...
Field Procedure for Staking Out Curves
Quartile
1; 1; 2; 2; 4; 6; 6.8; 7.2; 8; 8.3; 9; 10; 10; 11.5
The median or second quartile is seven. The lower half of the...

