BloodBrain
From caret v4.36
by Max Kuhn
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 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.
- Keywords
- datasets
Usage
data(BloodBrain)
Value
bbbDescr data frame of chemical descriptros logBBB vector 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.
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