QSARdata (version 1.3)

bbb2: Blood-Brain Barrier Data

Description

These data were compiled and described by Burns et al. (2004). The data set consists of 80 compounds that were designated as either crossing the blood-brain barrier or not crossing. The structures and outcomes were obtained from http://www.qsarworld.com/index.php.

The package contains none sets of molecular descriptors: atom pair distances, Daylight fingerprints (http://www.daylight.com/dayhtml/doc/theory/theory.finger.html), Dragon descriptors (http://www.talete.mi.it/products/dragon_plus.htm), MOE2D, MOE2D fingerprints, MOE3D, PipelinePilot fingerprints (http://accelrys.com/products/pipeline-pilot/) and QuickProp descriptors.

For fingerprints, the 500 most variable bits were selected whenever possible.

There are compounds with missing data for some descriptors.

The "2" in the name is due to another data set in the caret package for blood-brain barrier data (with numeric outcomes). These are a completely different set of compounds and have no connection.

Usage

data(bbb2)

Format

The data consist of several data frames. The first column of the descriptor data frames is called "Molecule" representing the compounds.

bbb2_AtomPair

Atom pair descriptors

bbb2_Daylight_FP

Daylight fingerprints (http://www.daylight.com/dayhtml/doc/theory/theory.finger.html)

bbb2_Dragon

Dragon descriptors (http://www.talete.mi.it/products/dragon_plus.htm)

bbb2_Lcalc

LCALC descriptors

bbb2_moe2D

2 dimensional MOE descriptors

bbb2_moe2D_FP

2 dimensional MOE fingerprints

bbb2_moe3D

3 dimensional MOE descriptors

bbb2_PipelinePilot_FP

PipelinePilot fingerprints (http://accelrys.com/products/pipeline-pilot/)

bbb2_QuickProp

QuickProp descriptors

bbb2_Class

a factor with levels "Crosses" and "DoesNot"

bbb2_Outcome

a data frame with columns for the molecule name and the outcome (for merging)

References

Burns et al. A mathematical model for prediction of drug molecule diffusion across the blood-brain barrier. The Canadian Journal of Neurological Sciences (2004) vol. 31 (4) pp. 520-527

Examples

data(bbb2)
head(bbb2_Outcome)