harvest {EPX}

Simulated dataset for testing the EPX package

Description

A simulated dataset from Yuan et al. (2012) with three explanatory variables. Demonstrates in a timely manner epx, the phalanx-formation algorithm in EPX and associated functions summary.epx, predict.epx , plot.epx, cv.epx, hit.curve.

Usage

harvest

Format

A dataframe with 190 rows and 4 variables:

LogP

Octanol/water partition coefficient (-2 to 7).

MeltPt

Melting point (120 to 280 degrees Celsius).

MolWt

Molecular weight (200 to 800).

y

The response variable where 1 denotes active and 0 inactive.

References

Yuan, Y., Chipman, H. A., & Welch, W. J. (2012). Harvesting Classification Trees for Drug Discovery. Journal of Chemical Information and Modeling, 52(12), 3169-3180. doi: 10.1021/ci3000216