ArticleJournal of computer-aided molecular design2005
The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine.
Article in Journal of computer-aided molecular design, 2005. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- In Silico ADME Methods Used in the Evaluation of Natural Products.Pharmaceutics · 2025Review
- A prediction model for oral bioavailability of drugs using physicochemical properties by support vector machine.Journal of natural science, biology, and medicine · 2011Article
- Prediction of PKCθ inhibitory activity using the Random Forest Algorithm.International journal of molecular sciences · 2010Article
- Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors.Journal of computer-aided molecular design · 2006Article
- Recent progress in the computational prediction of aqueous solubility and absorption.The AAPS journal · 2006Review
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Support vector machine (SVM), as a novel machine learning technique, was used for the prediction of the human oral absorption for a large and diverse data set using the five descriptors calculated from the molecular structure alone. The molecular descriptors were selected by heuristic method (HM) implemented in CODESSA. At the same time, in order to show the influence of different molecular descriptors on absorption and to well understand the absorption mechanism, HM was used to build several multivariable linear models using different numbers of molecular descriptors. Both the linear and non-linear model can give satisfactory prediction results: the square of correlation coefficient R(2) was 0.78 and 0.86 for the training set, and 0.70 and 0.73 for the test set respectively. In addition, this paper provides a new and effective method for predicting the absorption of the drugs from their structures and gives some insight into structural features related to the absorption of the drugs.
Indexed as
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16059665What OpenQuestion holds
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.