ArticleBioinformatics (Oxford, England)2016
Prediction of the permeability of neutral drugs inferred from their solvation properties.
Article in Bioinformatics (Oxford, England), 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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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
6 citing papers in PubMed.
- Manuscript DMD-D-25-00346 The impact of glycocalyx on partitioning and distribution of basic drugs.Drug metabolism and disposition: the biological fate of chemicals · 2026Article
- Advancements in Nanogels for Enhanced Ocular Drug Delivery: Cutting-Edge Strategies to Overcome Eye Barriers.Gels (Basel, Switzerland) · 2023Review
- Novel 2-(Diphenylmethylidene) Malonic Acid Derivatives as Anti-HIV Agents: Molecular Modeling, Synthesis and Biological Evaluation.Iranian journal of pharmaceutical research : IJPR · 2022Article
- Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries.Molecular diversity · 2022Review
- Characterizing Hydropathy of Amino Acid Side Chain in a Protein Environment by Investigating the Structural Changes of Water Molecules Network.Frontiers in molecular biosciences · 2021Article
- Enhancement of saquinavir absorption and accumulation through the formation of solid drug nanoparticles.BMC pharmacology & toxicology · 2018Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
motivationDetermination of drug absorption is an important component of the drug discovery and development process in that it plays a key role in the decision to promote drug candidates to clinical trials. We have developed a method that, on the basis of an analysis of the dynamic distribution of water molecules around a compound obtained by molecular dynamics simulations, can compute a parameter-free value that correlates very well with the compound permeability measured using the human colon adenocarcinoma (Caco-2) cell line assay.
resultsThe method has been tested on twenty-three neutral drugs for which a consistent set of experimental data is available. We show here that our method reproduces the experimental data better than other existing tools. Furthermore it provides a detailed view of the relationship between the hydration and the permeability properties of molecules. CONTACT: anna.tramontano@uniroma1.it SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.
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