Bioinformatics (Oxford, England) · 2026
IgPose: a generative data-augmented pipeline for robust immunoglobulin-antigen binding prediction.
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Bui Tien-Cuong, Chung Injae, Lee Wonjun, Ko Junsu, Lee Juyong
Аннотация
MOTIVATION: Predicting immunoglobulin-antigen (Ig-Ag) binding remains a significant challenge due to the paucity of experimentally resolved complexes and the limited accuracy of de novo Ig structure prediction.
RESULTS: We introduce IgPose, a generalizable framework for Ig-Ag pose identification and scoring, built on a generative data-augmentation pipeline. To mitigate data scarcity, we constructed the Structural Immunoglobulin Decoy Database (SIDD), a comprehensive repository of high-fidelity synthetic decoys. IgPose integrates equivariant graph neural networks, ESM-2 embeddings, and gated recurrent units to synergistically capture both geometric and evolutionary features. We implemented interface-focused k-hop sampling with biologically guided pooling to enhance generalization across diverse interfaces. The framework comprises two sub-networks-IgPoseClassifier for binding pose discrimination and IgPoseScore for DockQ score estimation-and achieves robust performance on curated internal test sets and the CASP-16 benchmark compared to physics and deep learning baselines. IgPose serves as a versatile computational tool for high-throughput antibody discovery pipelines by providing accurate pose filtering and ranking.
AVAILABILITY AND IMPLEMENTATION: IgPose is available on GitHub (https://github.com/arontier/igpose).
RESULTS: We introduce IgPose, a generalizable framework for Ig-Ag pose identification and scoring, built on a generative data-augmentation pipeline. To mitigate data scarcity, we constructed the Structural Immunoglobulin Decoy Database (SIDD), a comprehensive repository of high-fidelity synthetic decoys. IgPose integrates equivariant graph neural networks, ESM-2 embeddings, and gated recurrent units to synergistically capture both geometric and evolutionary features. We implemented interface-focused k-hop sampling with biologically guided pooling to enhance generalization across diverse interfaces. The framework comprises two sub-networks-IgPoseClassifier for binding pose discrimination and IgPoseScore for DockQ score estimation-and achieves robust performance on curated internal test sets and the CASP-16 benchmark compared to physics and deep learning baselines. IgPose serves as a versatile computational tool for high-throughput antibody discovery pipelines by providing accurate pose filtering and ranking.
AVAILABILITY AND IMPLEMENTATION: IgPose is available on GitHub (https://github.com/arontier/igpose).