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