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 (K t: b), as well as the assessment of the applicability domain of the model and
its utility in predicting the drug distribution in humans. Methods A total of 1460 individual K t:
b values (75% train and 25% validation), obtained in 13 different rat tissues were collected
in the literature. A correlation between simple molecular descriptors for lipophilicity …

Many methods exist in the literature for the prediction of pharmacokinetic parameterswhich
describe drug distribution in rat and human, such as tissue-to-plasma partitioncoefficients
(Kps) and volume of distribution (Vss). However, none of these methods makeuse of the in
vivo information obtained at the early stages of the drug developmentprocess in the form of
plasma concentration vs. time profiles. The overall aim of thepresented study was to improve
upon an existing Kp prediction method by making use ofthe distribution information …