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BloodBrain: Blood Brain Barrier Data

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 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.