bioassayR: Cross-Target Analysis of Small Molecule Bioactivity

J Chem Inf Model. 2016 Jul 25;56(7):1237-42. doi: 10.1021/acs.jcim.6b00109. Epub 2016 Jul 12.


Despite a large and rapidly growing body of small molecule bioactivity screens available in the public domain, systematic leverage of the data to assess target druggability and compound selectivity has been confounded by a lack of suitable cross-target analysis software. We have developed bioassayR, a computational tool that enables simultaneous analysis of thousands of bioassay experiments performed over a diverse set of compounds and biological targets. Unique features include support for large-scale cross-target analyses of both public and custom bioassays, generation of high throughput screening fingerprints (HTSFPs), and an optional preloaded database that provides access to a substantial portion of publicly available bioactivity data. bioassayR is implemented as an open-source R/Bioconductor package available from .

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Biological Assay*
  • Computational Biology / methods*
  • Databases, Pharmaceutical
  • Small Molecule Libraries / pharmacology*
  • Software


  • Small Molecule Libraries