Article

A Hybrid Graph Neural Network and Physiologically Based Pharmacokinetic Framework for Multi-Drug Concentration Prediction with Explainability and Uncertainty Quantification

2026-05-25

Abstract excerpt

<title>Abstract</title> Background. Predicting human pharmacokinetics from molecular structure remains a translational bottleneck in early drug development. Mechanistic physiologically based pharmacokinetic (PBPK) models offer interpretability but depend on parameter estimates that are rarely accurate for novel compounds. Data-driven machine learning models capture chemical structure effectively but lack phys...

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Literature Corpus work: d46202da-9473-5eba-9251-360bec70e231
DOI: 10.21203/rs.3.rs-9732599/v1

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