Intestinal Absorption the Role of Polar Surface Area

ADME Absorption, distribution, metabolism, elimination (excretion) 

Caco-2 Adenocarcinoma cell line derived from human colon 

PLS Partial least squares projection to latent structures 

RMSEte Root mean square error for the test set RMSEtr Root mean square error for the training set SMILES Simplified molecular input line entry specification 

The development of predictive computational methods is one of the fastest growing disciplines in pharmacokinetics and absorption, distribution, metabolism, 

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Artursson, P., Bergstrom, A. S. Intestinal absorption the role of polar surface area. 

Intestinal Absorption the Role of Polar Surface Area... 

Artursson P, Bergstrom, Christel AS (2003) Intestinal absorption the role of polar surface area. In van de Waterbeemd H, Lennemas H, Artursson P (eds) Drug bioavailability. Wiley-VCH, Weinheim pp 341-357... 

The gut wall within the small intestine is particularly well adapted for its role as an absorptive surface. Absorption rate is proportional to the area of the surface that is available for absorption. Thus, the internal surface of the small intestine is folded towards the lumen of the gut. This folding increases the surface area of the gut by approximately 3-fold. In this area, the gut wall is covered with many fingerlike projections called villi, and these provide a further 10-fold increase in surface area. In addition, the gut wall epithelial cells are polarized such that on the luminal surface there are millions of microvilli providing a further 20-fold increase in surface area for absorption. In all, these surface area modifications provide an absorptive area which is some 600-fold higher than would be provided by a simple cylinder. Thus, the estimated surface area of the human gut is approximately 200 m2 [1],... 

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