Molecular surface area absorption

Palm, K., Luthman, K., Ungell, A.-L., Strandlund, G., Beigi, F., Lundahl, P., Artursson, P. Evaluation of dynamic polar molecular surface area as predictor of drug absorption comparison with other computational and experimental predictors. J. Med. Chem. 1998, 41, 5382-5392. 

Clark, D. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. J. Pharm. Sci. 2000, 88, 807-814. 

Kelder, J., Grootenhuis, P. D. J.. Bayada, D. M., Delbressine, L. P. C., Ploeman, J.-P. Polar molecular surface area as a dominating determinant for oral absorption and brain permeation of drugs. Pharm. Res., 1999, 16, 1514-1519. 

Clark DE (1999) Rapid Calculation of Polar Molecular Surface Area and Its Application to the Prediction of Transport Phenomena. 1. Prediction of Intestinal Absorption. J Pharrn Sci 88 pp 807-814. 

Clark D.E., Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. J. Pharm. Sci. 1999,88,807-814 Clark D.E., Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. J. Pharm. Sci 1999, 88, 815-821. 

Lipkowitz KB, Baker B, Larter R (1989) Dynamic molecular surface areas. J Am Soc Chem 111 7750-7753 Palm K, Luthman K, Ungell AL et al. (1996) Correlation of drug absorption with molecular surface properties. J Pharm Sci 85 32-39... 

Palm K, Luthman K, Ungell A-L, Strandlund G, Beigi F, Lundahl P, et al. Evaluation of dynamic polar molecular surface area as a predictor of drug absorption ... 

Palm, K., Sternberg, R, Luthman, K., Artursson, P. Polar molecular surface area properties predict the intestinal absorption of drugs in humans. Pharm. Res. 1997, 14(5), 568-571. 

Permeability-molecular surface area-in vitro-in silico model The permeability values obtained from the Caco-2 cell monolayers have been traditionally used to devise in silico models for the prediction of drug absorption. In this paper, the use of molecular surface areas as descriptors of permeability and solubility will be reviewed. Moreover, a virtual filter for the prediction of oral drug developability based on the successful combination of in vitro and in silico models of drug permeability and aqueous drug solubility will be discussed. 

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