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% Generated by roxygen2: do not edit by hand
% Please edit documentation in R/caret-package.R
\docType{data}
\name{cox2}
\alias{cox2}
\alias{cox2Class}
\alias{cox2Descr}
\alias{cox2IC50}
\title{COX-2 Activity Data}
\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, \emph{Journal of Chemical
Information and Computer Sciences}, Vol. 43, pg. 1906-1915.
}
\value{
\item{cox2Descr}{the descriptors} \item{cox2IC50}{the IC50 data used
to determine activity}
\item{cox2Class}{the categorical outcome ("Active" or "Inactive") based on
the $2^2.5$ cutoff}
}
\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)."
}
\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
}
\keyword{datasets}
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