Caco-2 cells computer model

Recently, Matsson et al. compared artificial membranes (hexadecane-membranes HDM) with 2 different cell monolayer models [i.e., the rat fetal duodenal cell line (2/4/Al) and the commonly used Caco-2 cell line] with respect to their potential for predicting the fraction absorbed in man they also successfully built a computer-aided prediction model of drug permeability using the same compound data set (Matsson et al., 2005). The three methods describe the importance of different pathways ... 

Our experience with trying to build computational models based on experimental permeability screening in Caco-2 cell culture illustrates the problem introduced by multiple mechanisms. We found that deviation from a single mechanism could arise either in the assay per se or could arise from the compounds that were screened in the assay. One aspect of the multiple mechanism problem is the presence of active multiple biological transport mechanisms for both enhancing and reducing absorption in cell culture assays. This issue is well documented and is outside the scope of this chapter. 

Compilation of descriptors, size of datasets, and statistical models used, and accuracy of published in silico absorption models. Several classification models can be found in the literature, which are regarded as qualitative models and therefore not reported. Caco-2 and FA data were selected for the compilation, since these are the main responses used in the development of computational models. However, other responses such as permeability in 2/4/A1 cell monolayers, artificial membranes, and the MDCK cell line, have also been used as responses in the computational model development. 

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