ArticleMolecules (Basel, Switzerland)2021
Advances in Predictions of Oral Bioavailability of Candidate Drugs in Man with New Machine Learning Methodology.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
What it found
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
18 citing papers in PubMed.
- Target-Engagement Prediction From Molecular Structure, In Vitro and Animal Data: A Tutorial for Early Assessment of Clinical Drug Exposure and Therapeutic/Adverse Potential Using the ANDROMEDA and PLATO Software on the InSilicoTrials Platform.CPT: pharmacometrics & systems pharmacology · 2026Article
- Gaps in AI-Driven Pharmacokinetic Property Prediction for Early Drug Development: A Scoping Review.Journal of chemical information and modeling · 2026Article
- A Comprehensive Review on the Anticancer Activity of Plant Peptides and Their Mechanisms of Action.Foods (Basel, Switzerland) · 2026Review
- Integration of Machine Learning With PBPK and QSAR Modeling Approaches to Facilitate Drug Discovery and Development.CPT: pharmacometrics & systems pharmacology · 2026Review
- Navigating the complexity of oral peptide delivery: challenges and strategies to enhance oral bioavailability.Frontiers in drug delivery · 2026Review
- Solute carrier family 16 member 3 is a target of nodakenetin in breast cancer.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Application of directed message-passing neural network to predict human oral bioavailability of pharmaceuticals.Journal of computer-aided molecular design · 2025Article
- The Importance of Murine Models in Determining In Vivo Pharmacokinetics, Safety, and Efficacy in Antimalarial Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Synthesis, Anticancer Screening, and In Silico Evaluations of Thieno[2,3-Pharmaceuticals (Basel, Switzerland) · 2025Article
- Leveraging machine learning models in evaluating ADMET properties for drug discovery and development.ADMET & DMPK · 2025Review
- Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals.Journal of cheminformatics · 2024Article
- Local and Systemic Peptide Therapies for Soft Tissue Regeneration: A Narrative Review.The Yale journal of biology and medicine · 2024Review
- Systematic evaluation of high-throughput PBK modelling strategies for the prediction of intravenous and oral pharmacokinetics in humans.Archives of toxicology · 2024Article
- Advances in Modeling Approaches for Oral Drug Delivery: Artificial Intelligence, Physiologically-Based Pharmacokinetics, and First-Principles Models.Pharmaceutics · 2024Review
- Probabilistic Modelling of the Food Matrix Effects on Curcuminoid's In Vitro Oral Bioaccessibility.Foods (Basel, Switzerland) · 2024Article
- Integrating Artificial Intelligence for Drug Discovery in the Context of Revolutionizing Drug Delivery.Life (Basel, Switzerland) · 2024Review
- Advancement in Solubilization Approaches: A Step towards Bioavailability Enhancement of Poorly Soluble Drugs.Life (Basel, Switzerland) · 2023Review
- Drug Screening, Oral Bioavailability and Regulatory Aspects: A Need for Human Organoids.Pharmaceutics · 2021Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Oral bioavailability (F) is an essential determinant for the systemic exposure and dosing regimens of drug candidates. F is determined by numerous processes, and computational predictions of human estimates have so far shown limited results. We describe a new methodology where F in humans is predicted directly from chemical structure using an integrated strategy combining 9 machine learning models, 3 sets of structural alerts, and 2 physiologically-based pharmacokinetic models. We evaluate the model on a benchmark dataset consisting of 184 compounds, obtaining a predictive accuracy (
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.