The computational prediction of toxicity

Curr Opin Chem Biol. 2001 Aug;5(4):383-8. doi: 10.1016/s1367-5931(00)00218-0.


Recent developments in the prediction of toxicity from chemical structure have been reviewed. Attention has been drawn to some of the problems that can be encountered in the area of predictive toxicology, including the need for a multi-disciplinary approach and the need to address mechanisms of action. Progress has been hampered by the sparseness of good quality toxicological data. Perhaps too much effort has been devoted to exploring new statistical methods rather than to the creation of data sets for hitherto uninvestigated toxicological endpoints and/or classes of chemicals.

Publication types

  • Review

MeSH terms

  • Carcinogens / toxicity
  • Computational Biology*
  • Decision Support Techniques
  • Estrogens / pharmacology
  • Eye / drug effects
  • Mutagens / toxicity
  • Structure-Activity Relationship
  • Toxicity Tests*


  • Carcinogens
  • Estrogens
  • Mutagens