Understand Blood-Brain Barrier Interactions

Some of the greatest difficulties in CNS drug discovery are compounds with inadequate physicochemical profiles to permeate the blood brain barrier (BBB), and accumulate at concentrations high enough for therapeutic effect.

With the BBB permeation and P-gp Specificity modules available in ACD/ADME Suite you can get a better understanding of the behaviour of your compounds, to design around efflux transporters and synthesize BBB permeable compounds.

While the software predicts passive permeability, it also provides alerts where transport mechanisms may be involved that might either help or hinder your progress.

Features of BBB Permeation Module

  • Predict BBB permeation from chemical structure—logBB
  • Predict the rate of brain penetration—logPS
  • Predict brain/plasma equilibration rate, taking into account fraction unbound in the brain—log(PS*fu, brain)
  • Include experimental values for PhysChem properties such as logP, and pKa
    • To better reflect in-house knowledge
    • As a tool to aid better understanding of how these properties effect BBB permeation
    • To improve prediction accuracy for proprietary chemical space
  • Receive alerts for active transport

Features of P-gp Specificity Module

  • Predict the probability that your compound is a substrate or inhibitor of P-glycoprotein
  • Train with experimental data to improve predictions for proprietary chemical space
  • Fully searchable P-g Specificity database

Understanding the likely in-vivo behavior of your compounds, and being able to profile analogs, can help you design-in chemical features and groups that will increase your success at achieving BBB penetrable drugs.

To learn more about how these products can aid your research efforts contact us.