Macs in Chemistry

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A Vortex script to calculate the Blood-Brain Barrier (BBB) SCORE

 

A recent publication described "The Blood–Brain Barrier (BBB) Score" DOI a scoring function to determine the likelihood of a molecule being brain penetrant.

Since I'm often asked about improving CNS penetration it seemed useful to implement the algorithm in a Vortex script.

There are more details and a download link here.

The data for over 1000 examples is provided in the supplementary information, this includes both CNS penetrant and non-penetrant compounds. The plot below compares the data from the supplementary information (SuppInf_BBBscore) with the data calculated for this implementation in the Vortex script. Whilst overall there is good agreement there appear to be a few outliers. On closer investigation many of the differences appear to be due to differences in the calculated TPSA. Since both implementations use the same ChemAxon software it is possible that updated version (I used version 19.8.0) has resulted in the differences.

BBBscore

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