ADME evaluation. 2. A computer model for the prediction of intestinal absorption in humans.

摘要: Purpose: To develop a computational method to rapidly evaluate human intestinal absorption, one of the drug properties included in term ADME (Absorption, Distribution, Metabolism, Excretion). Poor are most important reason for failure clinical development. Methods: The model developed is based on modified contribution group which basic parameters structural descriptors identified by case program, together with number hydrogen bond donors. Results: absorption quantitative structure–activity relationship (QSAR) that includes 37 derived from chemical structures data set containing 417 drugs. was able predict percentage absorbed gastrointestinal tract an r2 0.79 and standard deviation 12.32% compounds training set. external test (50 drugs) 12.34%. Conclusions: availability reliable fast models like we propose here ADME/Tox could help speed up process finding improved properties, ultimately making entire discovery shorter more cost efficient.