cox2

cox2Class

cox2Descr

cox2IC50

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 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

datasets

Misc functions for training and plotting classification and
regression models.

Max Kuhn

caret

Classification and Regression Training

cox2 function

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.

Source


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 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


cox2: COX-2 Activity Data

Description

Usage

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Value

Source