caret (version 6.0-70)

mdrr: Multidrug Resistance Reversal (MDRR) Agent Data

Description

Svetnik et al. (2003) describe these data: "Bakken and Jurs studied a set of compounds originally discussed by Klopman et al., who were interested in multidrug resistance reversal (MDRR) agents. The original response variable is a ratio measuring the ability of a compound to reverse a leukemia cell's resistance to adriamycin. However, the problem was treated as a classification problem, and compounds with the ratio >4.2 were considered active, and those with the ratio <= 230="" 342="" 528="" 2.0="" were="" considered="" inactive.="" compounds="" with="" the="" ratio="" between="" these="" two="" cutoffs="" called="" moderate="" and="" removed="" from="" data="" for="" twoclass="" classification,="" leaving="" a="" set="" of="" (298="" actives="" inactives).="" (various="" other="" arrangements="" examined="" by="" bakken="" jurs,="" but="" we="" will="" focus="" on="" this="" particular="" one.)="" did="" not="" have="" access="" to="" original="" descriptors,="" generated="" descriptors="" three="" different="" types="" that="" should="" be="" similar="" using="" dragon="" software."<="" p="">

The data and R code are in the Supplemental Data file for the article.

Usage

data(mdrr)

Value

mdrrDescr

the descriptors

mdrrClass

the categorical outcome ("Active" or "Inactive")

Source

Svetnik, V., Liaw, A., Tong, C., Culberson, J. C., Sheridan, R. P. Feuston, B. P (2003). Random Forest: A Classification and Regression Tool for Compound Classification and QSAR Modeling, Journal of Chemical Information and Computer Sciences, Vol. 43, pg. 1947-1958.