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 mode | Whether to filter the molecules that pass or fail the filter, or to include all molecules |
| Filter range | The 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.