dhfr: Dihydrofolate Reductase Inhibitors Data
In caret: Classification and Regression Training

Description Usage Value Source

Sutherland and Weaver (2004) discuss QSAR models for dihydrofolate reductase (DHFR) inhibition. This data set contains values for 325 compounds. For each compound, 228 molecular descriptors have been calculated. Additionally, each samples is designated as "active" or "inactive".

The data frame dhfr contains a column called Y with the outcome classification. The remainder of the columns are molecular descriptor values.

1	data(dhfr)

dhfr

data frame of chemical descriptors and the activity values

Sutherland, J.J. and Weaver, D.F. (2004). Three-dimensional quantitative structure-activity and structure-selectivity relationships of dihydrofolate reductase inhibitors, Journal of Computer-Aided Molecular Design, Vol. 18, pg. 309–331.

caret documentation built on May 2, 2019, 5:47 p.m.