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HDXRank: A Deep Learning Framework for Ranking Protein Complex Predictions with Hydrogen–Deuterium Exchange Data

Liyao Wang,Andrejs Tučs,Songting Ding,Koji Tsuda,Adnan Sljoka

Published 2025 in Journal of Chemical Theory and Computation

ABSTRACT

Accurate modeling of protein–protein complex structures is essential for understanding biological mechanisms. Hydrogen–deuterium exchange (HDX) experiments provide valuable insights into binding interfaces. Incorporating HDX data into protein complex modeling workflows offers a promising approach to improve prediction accuracy. Here, we developed HDXRank, a graph neural network (GNN)-based framework for candidate structure ranking utilizing alignment with HDX experimental data. Trained on a newly curated HDX data set, HDXRank captures nuanced local structural features critical for accurate HDX profile prediction. This versatile framework can be integrated with a variety of protein complex modeling tools, transforming the HDX profile alignment into a model quality metric. HDXRank demonstrates effectiveness at ranking models generated by rigid docking or AlphaFold, successfully prioritizing functionally relevant models and improving prediction quality across all tested protein targets. These findings underscore HDXRank’s potential to become a pivotal tool for understanding molecular recognition in complex biological systems.

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