BloodBrain: Blood Brain Barrier Data

In caret: Classification and Regression Training

Description

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.

Usage

data(BloodBrain)

Value

bbbDescr	data frame of chemical descriptors
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.

caret documentation built on May 2, 2019, 5:47 p.m.