Visual and computational analysis of structure--activity relationships in high-throughput screening data

Curr Opin Chem Biol. 2001 Aug;5(4):389-95. doi: 10.1016/s1367-5931(00)00219-2.


Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. Recent work in visualisation and data mining has been used to develop structure--activity relationships from such chemical-biological datasets.

Publication types

  • Review

MeSH terms

  • Computational Biology*
  • Structure-Activity Relationship*