R/aid364.R

In chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

#' Cytotoxicity assay using the Jurkat human T-Cell line
#'
#' These data are from a cytotoxicity assay conducted by the Scripps Research
#' Institute Molecular Screening Center. There are 500 compounds assessed for toxicity using the
#' the Jurkat human T-Cell line. 50 of these compounds were active (toxic). Visit 
#' \url{https://pubchem.ncbi.nlm.nih.gov/bioassay/364} for more details.
#'
#' @format Data frame with 500 rows and 173 columns.  The first column contains the compound ids. 
#' The second contains the outcome of the assay (a binary variable, indicating active/inactive).
#' The next columns are chemical descriptor columns.  Two descriptor sets are present.
#' Both of these sets were computed
#' using the software, PowerMV - see Liu et al. (2005) for more information. The first set of 24
#' continuous descriptors are a modification of the Burden number descriptors (Burden, 1989). 
#' The second set contains 147 binary descriptors,
#' indicating the presence/absence of "pharmacophore" features, described in more detail in
#' Liu et al. (2005).
#' @source \url{https://pubchem.ncbi.nlm.nih.gov/bioassay/364}
#' @references 
#' Burden, F. R. (1989). Molecular identification number for substructure searches.
#' Journal of Chemical Information and Computer Sciences, 29(3), 225-227.
#' 
#' Liu, K., Feng, J., & Young, S. S. (2005). PowerMV: a software environment for 
#' molecular viewing, descriptor generation, data analysis and hit evaluation. Journal 
#' of chemical information and modeling, 45(2), 515-522.
#' 
"aid364"