BloodBrain: Blood Brain Barrier Data

Description Usage Value Source

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

1

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.