ArticlePharmaceutical research2004
Bioavailability prediction based on molecular structure for a diverse series of drugs.
Article in Pharmaceutical research, 2004. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
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- In Silico Prediction of Pharmacokinetic Profile for Human Oral Drug Candidates Which Lack Clinical Pharmacokinetic Experiment Data.European journal of drug metabolism and pharmacokinetics · 2022Article
- Simulation Models for Prediction of Bioavailability of Medicinal Drugs-the Interface Between Experiment and Computation.AAPS PharmSciTech · 2022Review
- An exploratory study on the mechanism of Huangqi Guizhi Wuwu Decoction in the treatment of neuropathic pain.Ibrain · 2022Article
- A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory.Structural chemistry · 2022Article
- Study of the structural, chemical descriptors and optoelectronic properties of the drugs Hydroxychloroquine and Azithromycin.Heliyon · 2020Review
- Exploring Pharmacological Mechanisms of Xuefu Zhuyu Decoction in the Treatment of Traumatic Brain Injury via a Network Pharmacology Approach.Evidence-based complementary and alternative medicine : eCAM · 2018Article
- Synthesis and biological evaluation of liguzinediol mono- and dual ester prodrugs as promising inotropic agents.Molecules (Basel, Switzerland) · 2014Article
- Correlation between nasal membrane permeability and nasal absorption rate.AAPS PharmSciTech · 2013Article
- A prediction model for oral bioavailability of drugs using physicochemical properties by support vector machine.Journal of natural science, biology, and medicine · 2011Article
- A skin permeability model of insulin in the presence of chemical penetration enhancer.International journal of pharmaceutics · 2010Article
- Article
- Modeling kinetics of subcellular disposition of chemicals.Chemical reviews · 2009Review
- Structure-activity models of oral clearance, cytotoxicity, and LD50: a screen for promising anticancer compounds.BMC pharmacology · 2008Article
- Recent progress in the computational prediction of aqueous solubility and absorption.The AAPS journal · 2006Review
- Drug delivery to the small intestine.Current gastroenterology reports · 2004Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
purposeRadial basis function artificial neural networks and theoretical descriptors were used to develop a quantitative structure-pharmacokinetic relationship for structurally diverse drug compounds.
methodsHuman bioavailability values were taken from the literature and descriptors were generated from the drug structures. All models were trained with 137 compounds and tested with a further 15, after which they were evaluated for predictive ability with an additional 15 compounds.
resultsThe final model possessed a 10-31-1 topology and training and testing correlation coefficients were 0.736 and 0.897, respectively. Predictions for independent compounds agreed well with experimental literature values, especially for compounds that were well absorbed and/or had high observed bioavailability. Important theoretical descriptors included solubility parameters, electronic descriptors, and topological indices.
conclusionsUseful information regarding drug bioavailability was gained from drug structure alone, reducing the need for experimental methods in drug development.
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