Prediction of Drug Distribution in Rat and Humans Using an Artificial Neural Networks Ensemble and a PBPK Model
2014
Purpose
To develop a QSAR model, based on calculated molecular descriptors and an Artificial Neural Networks Ensemble (ANNE), for the estimation of rat tissue-to-blood partition coefficients (Kt:b), as well as the assessment of the applicability domain of the model and its utility in predicting the drug distribution in humans.
Keywords:
- Distribution (pharmacology)
- Applicability domain
- Machine learning
- Artificial neural network
- Physiologically based pharmacokinetic modelling
- Partition coefficient
- Molecular descriptor
- Artificial intelligence
- Toxicology
- Chemistry
- Chromatography
- Quantitative structure–activity relationship
- Biological system
- pharmacology toxicology
- Correction
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