Rapid Prediction of Human Intestinal Absorption

This work describes the modeling of human intestinal absorption using one- and two-descriptor nonlinear models. Molecules with known transport mechanisms other than passive transport were removed from the dataset. The human intestinal absorption data were fitted to symmetric and asymmetric sigmoidal curves and surfaces that were based on the arctangent function. The descriptors employed in the models are the sum of hydrogen bond donors and acceptors and the calculated SlogP octanol-water partition coefficient. Despite the simplicity of the model, the quality of fits and predictions is comparable to more complex approaches. As descriptors and predicted values can be calculated rapidly, the method is ideally suited for qualitative predictions for large virtual libraries and the results from de novo design.