ArticleJournal of molecular modeling2006
Computational approaches for modeling human intestinal absorption and permeability.
Article in Journal of molecular modeling, 2006. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
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- Review
- Design and Development of Sulfonamide-Chalcones as Antiepileptic Candidates: Computational and Zebrafish-Based Validation Approaches.ACS omega · 2025Article
- Preclinical pharmacokinetics and in vitro ADME properties of PAT-1102: a novel HDAC inhibitor for cancer therapy.Journal of cancer research and clinical oncology · 2025Article
- In silico evaluation and therapeutic targeting of LVDD9B protein for WSSV inhibition: molecular and ecological insights for aquaculture solutions.In silico pharmacology · 2025Article
- Improving the Accuracy of Permeability Data to Gain Predictive Power: Assessing Sources of Variability in Assays Using Cell Monolayers.Membranes · 2024Review
- Integrated bioinformatics-cheminformatics approach toward locating pseudo-potential antiviral marine alkaloids against SARS-CoV-2-Mpro.Proteins · 2022Article
- Development of a Hierarchical Support Vector Regression-Based In Silico Model for Caco-2 Permeability.Pharmaceutics · 2021Article
- Systems biological approach of molecular descriptors connectivity: optimal descriptors for oral bioavailability prediction.PloS one · 2012Article
- Rational methods for the selection of diverse screening compounds.ACS chemical biology · 2011Review
- Computational model for predicting chemical substituent effects on passive drug permeability across parallel artificial membranes.Molecular pharmaceuticsArticle
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Human intestinal absorption (HIA) is an important roadblock in the formulation of new drug substances. Computational models are needed for the rapid estimation of this property. The measurements are determined via in vivo experiments or in vitro permeability studies. We present several computational models that are able to predict the absorption of drugs by the human intestine and the permeability through human Caco-2 cells. The training and prediction sets were derived from literature sources and carefully examined to eliminate compounds that are actively transported. We compare our results to models derived by other methods and find that the statistical quality is similar. We believe that models derived from both sources of experimental data would provide greater consistency in predictions. The performance of several QSPR models that we investigated to predict outside the training set for either experimental property clearly indicates that caution should be exercised while applying any of the models for quantitative predictions. However, we are able to show that the qualitative predictions can be obtained with close to a 70% success rate.
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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.