Multidrug Resistance Reversal (MDRR) Agent Data

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 Supplimental Data file for the article.


  • mdrrDescrthe descriptors
  • mdrrClassthe categorical outcome ("Active" or "Inactive")


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.

  • mdrr
  • mdrrClass
  • mdrrDescr
Documentation reproduced from package caret, version 5.09-012, License: GPL-2

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