Development of quantitative structure-pharmacokinetic relationships.

Development of quantitative structure-pharmacokinetic relationships.

Quantitative structure-activity relationships (QSAR) relating biological activity to physiochemical descriptors have been successfully used for a number of years. It is also long recognized that pharmacokinetic parameters may play an important and even determinant role in drug action. This prompted several researchers to focus attention to pharmacokinetic parameters as potential descriptors in ...

Robust assessment of statistical significance in the use of unbound/intrinsic pharmacokinetic parameters in quantitative structure-pharmacokinetic relationships with lipophilicity.

The optimization of pharmacokinetic properties remains one of the most challenging aspects of drug design. Key parameters, clearance and volume of distribution, are multifactorial, which makes deriving structure-pharmacokinetic relationships difficult. The correction of clearance and volume of distribution for the unbound fraction in plasma is one approach taken that has enabled quantitative st...

Quantitative structure-pharmacokinetic relationships for the prediction of renal clearance in humans.

Renal clearance (CLR), a major route of elimination for many drugs and drug metabolites, represents the net result of glomerular filtration, active secretion and reabsorption, and passive reabsorption. The aim of this study was to develop quantitative structure-pharmacokinetic relationships (QSPKR) to predict CLR of drugs or drug-like compounds in humans. Human CLR data for 382 compounds were o...

Quantitative Structure - Activity Relationships Study of Carbonic Anhydrase Inhibitors Using Logistic Regression Model

Binary Logistic Regression (BLR) has been developed as non-linear models to establish quantitative structure- activity relationships (QSAR) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. Using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basi...

History of Quantitative Structure-Activity Relationships