ArticleJournal of cheminformatics2022
HobPre: accurate prediction of human oral bioavailability for small molecules.
Article in Journal of cheminformatics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
- Computational discovery of emodin-based anthraquinones as PARP-1 inhibitors with relevance to ovarian and prostate cancer.Scientific reports · 2026Article
- Oral bioavailability property prediction based on task similarity transfer learning.Molecular diversity · 2026Article
- Revisiting ADMET prediction reliability under real-world challenges in the foundation model era.Journal of cheminformatics · 2026Article
- Recent Advances and Emerging Directions in Machine Learning-Based Breast Cancer Drug Discovery: A Comprehensive Review.Breast cancer (Dove Medical Press) · 2026Review
- Article
- A comprehensive study on the underlying mechanisms of the lipid-lowering effects of Bao Li Er Capsule in hyperlipidemia.Journal of traditional and complementary medicine · 2026Article
- De Novo Molecular Design and Bioactivity Prediction of Novel Hexahydroquinolines asBioinformatics and biology insights · 2026Article
- What Do Oral Drugs Really Look Like? Dose Regimen, Pharmacokinetics, and Safety of Recently Approved Small-Molecule Oral Drugs.Journal of medicinal chemistry · 2025Review
- New Dihalogenated Derivatives of Condensed Benzimidazole Diones Promotes Cancer Cell Death Through Regulating STAT3/HK2 Axis/Pathway.Molecules (Basel, Switzerland) · 2025Article
- QSAR Models for Predicting Oral Bioavailability and Volume of Distribution and Their Application in Mapping the TK Space of Endocrine Disruptors.Journal of xenobiotics · 2025Article
- Computational toxicology in drug discovery: applications of artificial intelligence in ADMET and toxicity prediction.Briefings in bioinformatics · 2025Review
- Application of directed message-passing neural network to predict human oral bioavailability of pharmaceuticals.Journal of computer-aided molecular design · 2025Article
- Integrative In Silico and In Vivo Analysis of Banhasasim-Tang for Irritable Bowel Syndrome: Mechanistic Insights into Inflammation-Related Pathways.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Enhancing Transthyretin Binding Affinity Prediction with a Consensus Model: Insights from the Tox24 Challenge.Chemical research in toxicology · 2025Article
- Identifying Inhibitor-SARS-CoV2-3CLMolecules (Basel, Switzerland) · 2025Article
- A Serum Pharmacochemistry and Network Pharmacology-based Approach to Study the Anti-depressant Effect of Chaihu-Shugan San.Combinatorial chemistry & high throughput screening · 2025Article
- In silico design and computational screening of berberine derivatives for potential antidiabetic activity through allosteric activation of the AMPK pathway.In silico pharmacology · 2025Article
- Neurotherapeutics across blood-brain barrier: screening of BBB-permeable and CNS-active molecules for neurodegenerative disease.Frontiers in pharmacology · 2025Article
- NaCTR: Natural product-derived compound-based drug discovery pipeline from traditional oriental medicine by search space reduction.Computational and structural biotechnology journal · 2024Article
- Aniline Derivatives Containing 1-Substituted 1,2,3-Triazole System as Potential Drug Candidates: Pharmacokinetic Profile Prediction, Lipophilicity Analysis Using Experimental and In Silico Studies.Pharmaceuticals (Basel, Switzerland) · 2024Article
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Authors and funding
7 authors.
Funding
Abstract
Human oral bioavailability (HOB) is a key factor in determining the fate of new drugs in clinical trials. HOB is conventionally measured using expensive and time-consuming experimental tests. The use of computational models to evaluate HOB before the synthesis of new drugs will be beneficial to the drug development process. In this study, a total of 1588 drug molecules with HOB data were collected from the literature for the development of a classifying model that uses the consensus predictions of five random forest models. The consensus model shows excellent prediction accuracies on two independent test sets with two cutoffs of 20% and 50% for classification of molecules. The analysis of the importance of the input variables allowed the identification of the main molecular descriptors that affect the HOB class value. The model is available as a web server at www.icdrug.com/ICDrug/ADMET for quick assessment of oral bioavailability for small molecules. The results from this study provide an accurate and easy-to-use tool for screening of drug candidates based on HOB, which may be used to reduce the risk of failure in late stage of drug development.
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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.