Prediction of human intestinal absorption of drug compounds

Resumo

Absorption in the small intestine is one of the key processes determining the drug bioavailability upon oral administration. Using fragmental descriptors and artificial neural networks, a predictive model for the relationship between the structure and human intestinal absorption of organic compounds was built and the structural factors affecting the ease of absorption were analyzed. This model is superior in the prediction accuracy and the applicability domain to other known models and can be used in the optimization of pharmacokinetic parameters during drug design.