QSARdata (version 1.3)

AquaticTox: Fathead Minnow Acute Aquatic Toxicity

Description

These data were compiled and described by He and Jurs (2005). The data set consists of 322 compounds that were experimentally assessed for toxicity. The outcome is the negative log of activity (but is labled as "activity"). 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 (http://www.schrodinger.com/products/14/17/).

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

Usage

data(AquaticTox)

Format

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

AquaticTox_AtomPair

Atom pair descriptors

AquaticTox_Daylight_FP

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

AquaticTox_Dragon

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

AquaticTox_Lcalc

LCALC descriptors

AquaticTox_moe2D

2 dimensional MOE descriptors

AquaticTox_moe2D_FP

2 dimensional MOE fingerprints

AquaticTox_moe3D

3 dimensional MOE descriptors

AquaticTox_PipelinePilot_FP

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

AquaticTox_QuickProp

QuickProp descriptors

AquaticTox_Outcome

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

References

He and Jurs. Assessing the reliability of a QSAR model's predictions. Journal of Molecular Graphics and Modelling (2005) vol. 23 (6) pp. 503-523

Examples

data(AquaticTox)
head(AquaticTox_Outcome)