Predict the Extent of BBB Permeability, Brain/Plasma Permeation Rate, and the Rate of Passive Diffusion from Structure with ACD/Blood Brain Barrier Permeation | Percepta Predictors
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ACD/Blood Brain Barrier Permeation

Predict the extent of BBB permeability, brain/plasma permeation rate, and the rate of passive diffusion from structure

The blood-brain barrier (BBB) permeation model in ACD/Labs software provides a comprehensive evaluation of the permeation potential of candidate compounds. While prediction cannot replace experimentation, this module allows compounds to be ranked according to their passive transport across the BBB, based on the following information:

About the Models

Calculated Quantitative Parameters

The quantitative characteristics of drug transport across blood-brain barrier, calculated by the BBB model, are:

Data Source

The data sets used for modeling were compiled from original literature publications of BBB permeation studies in rodents. Quantitative logPS data (determined by one of the experimental methods below) was collected for more than 250 compounds:

Analysis and evaluation of published brain/plasma distribution studies of drugs after intravenous, intraperitoneal, and oral administration to rats and mice yielded more than 600 logBB values. After thorough data verification, entries supposedly affected by carrier-mediated processes were removed, leaving us with a data set of 180 logPS and 470 logBB values (representing BBB transport by passive diffusion).

Descriptors

Descriptors used for modeling included key physicochemical properties:

Transport Mechanism Alerts

Special alerts are provided for compounds that cross the BBB by enzymatic efflux or influx, indicating that the observed parameters for these molecules may be considerably higher or lower than values predicted by our BBB model, due to the presence of carrier-mediated processes, such as facilitated diffusion or P-gp efflux. Considered influx transporters include:

Prediction Accuracy

ACD/Labs Product Suites

The Percepta prediction modules are available as bundles to offer cost savings for multiple modules, and provide related modules as a package.

Deployment Options

ACD/Blood Brain Barrier Permeation Model predictions are available as a browser-based thin client application in Percepta Portal; a thick client product (Percepta for the Desktop); and a batch calculator (Percepta Batch).

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