ACD/Blood Brain Barrier Permeation: Prediction Accuracy

A full featured ACD/Percepta predictor based on the ACD/Blood Brain Barrier Permeation algorithm.

  • Displays the predictions of the BBB permeation related parameters with the color-coded classification (green – favorable for BBB permeation, red – unfavorable, yellow – intermediate)
    • LogPS (a separate sub-module provides full details on this predictions)
    • LogBB (a separate sub-module provides full details on this predictions)
    • PS * fu, brain
  • Based on the LogBB and PS * fu, brain parameters, a qualitative estimate is provided as to whether brain uptake is sufficient for CNS activity
  • Provides color-coded alerts for compounds which transport across the BBB barrier is likely affected by active transport
    • Green – carrier mediated influx (along with the comment describing the involved transporter)
    • Red – P-gp efflux (can be bundled with the P-gp Specificity Predictor Module to provide more details on this alert)
  • Provides the means of overriding the predicted values of model descriptors (logP, pKa, fraction unbound in plasma, etc.). Varying input values can provide insights on the underlying mechanism of the process. Experimental or user predicted values could be used in order to get more relevant predictions of BBB parameters.
  • Lists experimental logPS or logBB values, and literature references for up to 3 similar structures from the training dataset
  • Displays the query compound on a plot of logBB vs. (PS * fu, brain), in comparison to a number of CNS and peripheral drugs
  • Enables screening of hundreds of compounds with automated predictions in the Spreadsheet interface

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.

Other Products

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