Computational drug permeation

Blood-brain barrier permeation of 7, among other drugs, was predicted from its three-dimensional molecular structure by a computational method (0OJMC2204). The combination of molecular topological methods using 137 quinolones, including 7 provided an excellent tool for the design of new... 

Luco, J. M., Marchevsky, E. QSAR smdies on blood-brain barrier permeation. Curr. Comput.-Aided Drug Des. 2006, 2, 31-55. 

N. Sekkat, R. H. Guy, Biological Models to Study Skin Permeation , in Pharmacokinetic Optimization in Drug Research Biological, Physicochemical and Computational Strategies , Eds. B. Testa, H. van de Waterbeemd, G. Folkers, R. Guy, Verlag Helvetica Chimica Acta, Zurich, 2001, p. 155- 172. 

Adenot M, Lahana R. Blood-brain barrier permeation models Discrimination between potential CNS and non-CNS drugs including P-glycoprotein substrates. / Chem Inf Comput Sci 2004 44 239-48. 

There are a plethora of very critical and most vital pharmacokinetic characteristic properties so as to obtain a highly specific and effective therapeutic drug substance. Lipinski et. al. (1997) postulated that the three major physical variables viz., potency, solubility and permeability may be carefully adapted to increase the overall activity of potential oral drug substances predominantly. They also observed that relatively poor permeation i.e., absorption) is commonly attributed by the following characteristic features either inducted alone or more than one right into the proposed drug molecule a Plus five H-bond donors, a Plus ten H-bond acceptors, a More than 500 molecular weight, and a More than five computed Tog P (hydrophobicity) values. 

Hou TJ, Zhang W, Xia K, Qiao XB, Xu XJ (2004) ADME evaluation in drug diseovery. 5. correlation of caco-2 permeation with simple molecular properties. J Chem Inf Comput Sei... 

---