BBB Gupta

CATEGORY

Molecular Properties

SOURCE

ChemAxon

DESCRIPTION

Multi-Parameter Scoring of Blood-Brain Barrier permeation.

INPUTS

A dataset of molecules

OUTPUTS

A dataset of molecules

OPTIONS

Filter modeWhether to filter the molecules that pass or fail the filter, or to include all molecules
Filter rangeThe filter criteria if filtering.

ADDITIONAL INFO

This approach predicts a BBB permeation score of a molecule using a multi-parametric scoring function.

This work is based on Gupta et. al., The Blood−Brain Barrier (BBB) Score J. Med. Chem. 2019, 62, 9824−9836. doi:10.1021/acs.jmedchem.9b01220

The score is evaluated using a complex function using as parameters:

  • number or aromatic rings
  • heavy atom count
  • molecular weight
  • H-bond donors and acceptors
  • Topological polar surface area
  • pKa

For more details see the paper.

Properties are calculated using the ChemAxon property calculators.

Development of this cell was funded by Sygnature discovery.