@article { WOS:000288861600004,
	title = {Computational-Regulatory Developments in the Prediction of Oral Drug Absorption},
	journal = {MOLECULAR INFORMATICS},
	volume = {30},
	number = {2-3},
	year = {2011},
	note = {18th European Symposium on Quantitative Structure Activity Relationships, Rhodes, GREECE, SEP 19-24, 2010},
	month = {MAR},
	pages = {112-121},
	publisher = {Hellenic Soc Med Chem; Cheminformat \& QSAR Soc; Europ Fed Med Chemists},
	type = {Article; Proceedings Paper},
	address = {POSTFACH 101161, 69451 WEINHEIM, GERMANY},
	abstract = {Early prediction of human intestinal absorption is important in selection of potential orally administered drugs. Various computational models for prediction of the fraction of dose absorbed, Fa, have been developed. In 1989, a sigmoidal relationship between Fa and drug absorption potential was shown. Since then various physicochemical descriptors of molecules (lipophilicity, polar surface area, hydrogen bond descriptors) have been found to correlate with human intestinal absorption and various attempts in estimating Fa have been reported. Most studies rely on the presupposition that Fa is mainly dependent on drug{\textquoteright}s solubility, which drives the dissolution rate in the gastrointestinal (GI) fluids, and the rate of passive drug transport across the intestinal membrane. In the same vein, the biopharmaceutics classification system (BCS) and the relevant FDA guideline classify drugs in four categories according to their aqueous solubility and permeability. However, the biopharmaceutics drug disposition classification system (BDDCS) revealed the poor predictability of permeability estimates for Fa and the major role of transporters for GI uptake of drugs. The role of solubility in the reaction limited model of dissolution and the ubiquitous presence of supersaturated solubility-dissolution phenomena in the GI lumen, call for a more physiologically relevant consideration of GI absorption.},
	keywords = {BCS FDA Guideline, Bioavailability, drug absorption, oral drug absorption},
	issn = {1868-1743},
	doi = {10.1002/minf.201000171},
	author = {Valsami, G. and Macheras, P.}
}
