Predicting iv-e penetration rates

National Center for Biotechnology Information , U. The distribution of many drugs to the brain is significantly different from that occurring in other organs, owing to the presence of the blood-brain barrier BBB. This may give rise to multicollinearity. The studies for each of these 14 anti-infective agents are summarized in Table I. One of the main important drug properties governing passive diffusions is lipophilicity.
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In Silico Predictions of Blood-Brain Barrier Penetration: Considerations to “Keep in Mind”

A Bayesian feedback method of aminoglycoside dosing. The whole approach and methodology are simple and easy to interpret. This comparison was done by graphically assessing the clinically reported log EPR versus the model predicted log EPR values as well as reporting the percentage of the predictions being outside a 3-fold change from the observations. For comparison, plots of the two physicochemical parameters often used to evaluate permeability and potential for P-gp efflux molecular weight and log P showed little discrimination between the two sets Supporting Information Figure 1. This method eliminates serum binding and provides a direct measure of trans-BBB apparent permeability; however, it is a resource-intensive measure that requires microsurgical expertise and therefore is of relatively low throughput.
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A total of data points were used in the ANN analysis. This suggests that knowledge of typical pharmacokinetic behavior and patient covariate values alone without feedback concentration measurements from individual patients is not sufficient to make precise predictions. Annu Rep Comput Chem 1: Using an R script included as supplemental material in the original model publication , we generated the same chemical descriptors used for the developed QSPKR model using the R package Rcdk. Bioorg Med Chem Lett Note that BBB permeability is implicitly captured in this measure and that it does not distinguish free and plasma-bound solute Pardridge,
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A trend toward an improved predictive performance was noted for models with a two-compartment disposition rather than a one-compartment disposition, with the two best models M2 and M6 being two-compartment models and the two least favorable models M3 and M5 being one-compartment models. Notes The authors declare the following competing financial interest s: They concluded that CRS was useful in predicting penetration rate and had a higher reliability than other rock properties. It can be seen that model 3, a one-compartment model developed with data from a pediatric cystic fibrosis population, struggles to predict peak concentrations Fig. Nonetheless, the two underlying models are based on our best mechanistic understanding of these processes, and provide direct insights into the physical processes underlying the emergent properties such as penetration of the blood-brain barrier. In the plots the points are scattered uniformly about the diagonal line, suggesting that the models are reasonable.
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