Prediction of human intestinal absorption based on molecular indices

To quantitatively predict the fraction absorption of drugs of human intestine and determine the optimal regression method,a dataset composed of 100 diversified compounds,where 80 compounds served as training set and the rest ones as test set,was studied by several multivariate linear regression analysis methods.For each molecule,30 molecular indices were calculated,resulting in a model with satisfactory statistical results(R20.80) and proper predictability validated by the test set.From the analysis of the model,those key descriptors largely influencing the intestinal absorption of the molecules were identified,and Backword regression analysis was found to be the optimal regression method compared with the others.All these are valuable and helpful for aiding further screening and development of orally administered drugs.