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🧬 Improving Protein Docking Accuracy with Iter-CONSRANK
Increasing the Fraction of Correct Solutions in Ensembles of Protein-Protein Docking Models by an Iterative Consensus Algorithm
KVL Staff on Project
Didier Barradas Bautista
didier.barradasbautista@kaust.edu.sa
Building 1, Level 0, Office 0125
KAUST PI on Project
Luigi Cavallo
luigi.cavallo@kaust.edu.sa
Research Breakthrough
Protein–protein docking generates thousands of possible interaction models—but only a few are correct. In our latest collaborative work, we introduce Iter-CONSRANK, an iterative scoring algorithm that filters out incorrect models and enriches the ensemble with correct ones. 📊 Tested on two challenging datasets, Iter-CONSRANK increased the fraction of correct models by up to 8× for medium-difficulty targets and outperformed over 150 scoring functions in ranking accuracy. 🎯 The method is available for use in pre-processing docking ensembles or as an independent scoring tool. 🔬 This work was led in collaboration with Luigi Cavallo and our partners at the University of Naples “Parthenope”.
🔬 Research Visualization The stunning graphical abstract above showcases the innovative approach used in this groundbreaking research. The paper entitled “Impact of active layer morphology on salt permeability in RO composite membranes: 3D modelling from TEM geometry and effective membrane thickness” can be accessed here. Please note that all figures used in this article are directly from the original published paper.
🎯 KVL's Contribution KVL's visualization scientist Didier Barradas-Bautista contributed significantly to the development and validation of the Iter-CONSRANK algorithm through:
Design and implementation of contact-based clustering to enhance scoring accuracy Integration of COCOMAPS for interface contact analysis Generation of the 3K-BM5up benchmark dataset using multiple docking tools Optimization of iteration parameters and performance evaluation across difficulty categories Comparative benchmarking against 157 scoring functions, demonstrating top performance Public release of the Iter-CONSRANK software for community use Active participation in CAPRI scoring rounds, validating the method in blind tests