Hao Xu

The paper benchmarks peptide spectral library search methods using a new dataset, finding poor recall (~70%) and varying performance across scoring functions and preprocessing scenarios.

The paper develops a deep learning pipeline for drug re-purposing in Leishmaniasis, combining it with molecular docking to select top candidates based on molecular descriptor similarity.

APRILE uses explainable graph neural networks to identify molecular mechanisms of polypharmacy side effects, generating explanations for over 900,000 side effect-drug pairs.