Development of Quantitative Structure - Property Relationship Models for Early ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration
Document Type
Article
Publication Date
12-1-2001
Description
A new molecular lipoaffinity descriptor was introduced in this paper to account for the effect of molecular hydrophobicity on blood-brain barrier penetration. The descriptor was defined based on Kier and Hall's atom-type electrotopological state indices. Its evaluation requires 2-D molecular bonding information only. A multiple linear regression equation using this descriptor and molecular weight reproduces the experimental logBB values of 55 training set compounds and 11 test set compounds satisfactorily with statistical parameters nearly identical to the best models based on polar surface area and ClogP. The results indicate that the lipoaffinity descriptor defined in this paper may be a significant descriptor for molecular transport properties across lipid bilayers.
Citation Information
Liu, Ruifeng; Sun, Hongmao; and So, Sung Sau. 2001. Development of Quantitative Structure - Property Relationship Models for Early ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration. Journal of Chemical Information and Computer Sciences. Vol.41(6). 1623-1632. https://doi.org/10.1021/ci010290i PMID: 11749589 ISSN: 0095-2338