Prediction of gastro-intestinal absorption using multivariate adaptive regression splines
Related Experiment Videos
1Department of Pharmaceutical and Biomedical Analysis, Pharmaceutical Institute, Vrije Universiteit Brussel-VUB, Laarbeeklaan 103, B-1090 Brussels, Belgium.
Abstract:
Multivariate adaptive regression splines (MARS) and a derived method two-step MARS (TMARS) were used for modelling the gastro-intestinal absorption of 140 drug-like molecules. The published absorption values for these molecules were used as response variable and calculated molecular descriptors as potential explanatory variables. Both methods were compared and their potential use in quantitative structure-activity relationship (QSAR) context evaluated. The predictive abilities of the models were studied using different sequences of Monte Carlo cross validation (MCCV). It was shown that both types of models had good predictive abilities and that for the data used, MARS gave better results than TMARS. It could be concluded that both methods could be valuable for QSAR modelling.
Related Concept Videos
Methods for Studying Drug Absorption: In situ
The Doluisio method involves perfusing a prepared segment of a rat's small intestine with a solution of radiolabeled drug and a non-absorbable marker. This helps to differentiate between absorbed and non-absorbed drug concentrations. The intestinal segment is connected at both ends using tubing and syringes,...
Methods for Studying Drug Absorption: In vitro
The diffusion cell method uses a two-compartment cell, including a donor compartment with the drug solution, which simulates the environment where the drug is applied, and a receptor compartment with a buffer solution, which simulates the environment...
Factors Influencing Drug Absorption: Anatomical Parameters
One-Compartment Open Model for Extravascular Administration: First-Order Absorption Model
One-Compartment Open Model for Extravascular Administration: Zero-Order Absorption Model
Zero-order absorption maintains a steady rate irrespective of the amount of drug left to be absorbed, making it a constant process. In the...
One-Compartment Open Model: Wagner-Nelson and Loo Riegelman Method for ka Estimation
On...