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 calcualted. Included in this package are 208 non-proprietary literature
compounds. The vector logBBB contains the concentration ratio and the data fame bbbDescr
contains the descriptor values.
Usage
data(BloodBrain)
Arguments
Value
bbbDescrdata frame of chemical descriptros
logBBBvector of assay results
source
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.
