Prediction of gastro-intestinal absorption using multivariate adaptive regression splines.

@article{Deconinck2005PredictionOG,
  title={Prediction of gastro-intestinal absorption using multivariate adaptive regression splines.},
  author={Eric Deconinck and Qiao Shi Xu and R V D Put and Danny Coomans and Desire L. Massart and Yvan Vander Heyden},
  journal={Journal of pharmaceutical and biomedical analysis},
  year={2005},
  volume={39 5},
  pages={1021-30}
}
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… CONTINUE READING
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