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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 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.

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

Classification and Regression Training

v6.0-86
GPL (>= 2)
Authors
Max Kuhn [aut, cre], Jed Wing [ctb], Steve Weston [ctb], Andre Williams [ctb], Chris Keefer [ctb], Allan Engelhardt [ctb], Tony Cooper [ctb], Zachary Mayer [ctb], Brenton Kenkel [ctb], R Core Team [ctb], Michael Benesty [ctb], Reynald Lescarbeau [ctb], Andrew Ziem [ctb], Luca Scrucca [ctb], Yuan Tang [ctb], Can Candan [ctb], Tyler Hunt [ctb]
Initial release

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