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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 <= 2.0 were considered inactive. Compounds with the ratio between these two cutoffs were called moderate and removed from the data for twoclass classification, leaving a set of 528 compounds (298 actives and 230 inactives). (Various other arrangements of these data were examined by Bakken and Jurs, but we will focus on this particular one.) We did not have access to the original descriptors, but we generated a set of 342 descriptors of three different types that should be similar to the original descriptors, using the DRAGON software."

Details

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

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.


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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