aid364: Cytotoxicity assay using the Jurkat human T-Cell line

Description Usage Format Source References

Description

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 http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=364 for more details.

Usage

1

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

http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=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.


jrash/chemmodlab documentation built on May 25, 2019, 6:25 p.m.