dhfr

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 <code>dhfr</code> contains a column called <code>Y</code> with the outcome classification. The remainder of the columns are molecular descriptor values.

datasets

Misc functions for training and plotting classification and
regression models.

Max Kuhn

caret

Classification and Regression Training

dhfr function

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.

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 <code>dhfr</code> contains a column called <code>Y</code> with the outcome classification. The remainder of the columns are molecular descriptor values.

dhfr: Dihydrofolate Reductase Inhibitors Data

Description

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Source