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
bbbDescr 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.
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