Drug computer simulation

Takano, R. et al., Oral absorption of poorly water-soluble drugs computer simulation of fraction absorbed in humans from a miniscale dissolution fgb rm. Res., 23, 1144, 2006. 

Dearden, J. C. Townsend, M. S., Digital computer simulation of the drug transport process, in Proc. 2nd Symp. Chemical Structure-Biological Activity Relationships Quantitative Approaches (Suhl), Akademie-Verlag, Berlin, 1978, pp. 387-393. 

Grass et al. [69] evaluated the performance of controlled release dosage forms of the anti-thrombic drug ticlopidine using computer simulations based on data from in vitro intestinal permeability studies in various sections of the intestine of rabbit and monkey. 

Computer Simulation of Phospholipids and Drug-Phospholipid Interactions... 

This chapter will not review all of the published studies, but instead will focus on examples of computer simulations of phospholipid membrane systems ranging from simple models through descriptions of lipid and water in full atomic detail to complex membranes containing small solutes, lipids, and proteins. The chapter is aimed at medicinal chemists who are interested in drug-phospholipid interactions. Before discussing the results of different simulations, the currently applied methodologies will briefly be described. 

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