caret (version 6.0-79)

cox2: COX-2 Activity Data

Description

From Sutherland, O'Brien, and Weaver (2003): "A set of 467 cyclooxygenase-2 (COX-2) inhibitors has been assembled from the published work of a single research group, with in vitro activities against human recombinant enzyme expressed as IC50 values ranging from 1 nM to >100 uM (53 compounds have indeterminate IC50 values)."

Arguments

Value

cox2Descr

the descriptors

cox2IC50

the IC50 data used to determine activity

cox2Class

the categorical outcome ("Active" or "Inactive") based on the $2^2.5$ cutoff

Details

The data are in the Supplemental Data file for the article.

A set of 255 descriptors (MOE2D and QikProp) were generated. To classify the data, we used a cutoff of $2^2.5$ to determine activity