Blood Brain Barrier Data
Mente and Lombardo (2005) develop models to predict the log of the ratio of the concentration of a
compound in the brain and the concentration in blood. For each compound, they computed three
sets of molecular descriptors: MOE 2D, rule-of-five and Charge Polar Surface Area (CPSA). In
all, 134 descriptors were calculated. Included in this package are 208 non-proprietary literature
compounds. The vector
logBBB contains the concentration ratio and the data fame
contains the descriptor values.
- data frame of chemical descriptors
- vector of assay results
Mente, S.R. and Lombardo, F. (2005). A recursive-partitioning model for blood-brain barrier permeation, Journal of Computer-Aided Molecular Design, Vol. 19, pg. 465--481.