caret (version 2.27)

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)."

The data are in the Supplimental 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

Usage

data(cox2)

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

source

Sutherland, J. J., O'Brien, L. A. and Weaver, D. F. (2003). Spline-Fitting with a Genetic Algorithm: A Method for Developing Classification Structure-Activity Relationships, Journal of Chemical Information and Computer Sciences, Vol. 43, pg. 1906--1915.