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Barraza-Chavez, J. M.

Publications and source records attributed to Barraza-Chavez, J. M..

2 recordsLinked to original sources

Do protein representations encode variant function? Diagnosing residue-level protein attributions via embedding-space gradients

A common workflow in protein engineering involves building fitness predictors on protein language models (pLMs) to estimate a variant's fitness and interpret which residues drive it. Attribution methods such as integrated gradients address this second goal by assigning residues contributions to the variant's predicted fitness. However, without ground truth for residue importance, it is unclear whether these attributions reflect what the predictor learned about function. Here, we introduce IGLOO, a framework that scores residue-level attributions against synthetic fitness landscapes with known per-residue importance. Across experimental axes, high predictive accuracy did not guarantee faithful attributions. We identify model interventions that more than double attribution skill scores and raise TOPSIS by 29%, with similar patterns holding in real -amylase and {beta}-lactamase datasets. IGLOO provides a protocol for probing what pLMs learn and a guide for choosing defaults when using residue attributions to pick sequence edits and build more trustworthy protein models.

bioengineering↗

TubercuProbe: A Cross-Attention Graph-Sequence Model for Cross-Species Chemoproteomic Discovery in Mycobacterium tuberculosis

Activity-based protein profiling (ABPP) and residue-specific chemoproteomics have transformed human chemical biology, yet applying these approaches to pathogens remains limited by biosafety constraints, low throughput, and the absence of reusable atlases. We present TubercuProbe, a cross-species machine learning framework that leverages large-scale human chemoproteomic knowledge to prioritize compound-protein interactions in Mycobacterium tuberculosis (Mtb) and other pathogens. Our model integrates a graph isomorphism network (GINE) for ligand encoding with frozen ESM-C (600M) protein embeddings via bidirectional cross-attention. Trained on >2M ChEMBL compound-protein pairs (predominantly human targets), TubercuProbe achieves R2=0.77 (MSE=0.45) for continuous affinity prediction and transfers effectively to binary cysteine reactivity prediction (CysDB AUPRC=0.63). Ablation studies reveal that pretrained features are highly transferable across freezing strategies ({Delta}AUPRC<0.03), suggesting the model captures fundamental protein-molecule interaction patterns. As a case study, we prioritize cysteine-reactive electrophiles and molecular glues for three Mtb virulence proteins (PtpB, SapM, Rv3671c), providing candidate probes for prospective ABPP validation. Orthogonal comparison with Boltz-2 structure predictions shows moderate correlation (Pearson r{approx}0.69). TubercuProbe provides a lightweight, sequence-driven first-pass ranker that enables pre-experimental prioritization--reducing the time, cost, and experimental burden of chemoproteomic discovery in biosafety-restricted systems. We discuss extensions toward multitask learning that jointly predicts non-covalent binding and covalent reactivity, recognizing that effective covalent probes must both reach their target and react once there.

biochemistry↗