Polar molecular surface area

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. 

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. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 

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. 

Multidrug resistant-related protein family Polar molecular surface area Solubilization ratio Scale-up and post-approval changes... 

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. 

Fu et al. [16] analyzed a set of 57 compounds previously used by Lombardo and other workers also. Their molecular geometries were optimized using the semiempirical self-consistent field molecular orbital calculation AMI method. Polar molecular surface areas and molecular volumes were calculated by the Monte Carlo method. The stepwise multiple regression analysis was used to obtain the correlation equations between the log BB values of the training set compounds and their structural parameters. The following model was generated after removing one outlier (Eq. 50) ... 

By replacing PSA in Eq. (50) with other parameters relevant to the polar molecular surface areas, two more significant regression equations were obtained (Eqs. 51, 52) ... 

Fu XC, Chen CX, Liang WQ, Yu QS (2001) Predicting blood-brain barrier penetration of drugs by polar molecular surface area and molecular volume. Acta Pharmacol Sin 22 663-668. 

PSAd, dynamic polar molecular surface area If specific capacity factor, for details see ref 55. 

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 ... 

---