Computational toxicology in drug development

Drug Discov Today. 2008 Apr;13(7-8):303-10. doi: 10.1016/j.drudis.2007.12.007. Epub 2008 Feb 20.


Computational tools for predicting toxicity have been envisaged for their potential to considerably impact the attrition rate of compounds in drug discovery and development. In silico techniques like knowledge-based expert systems (quantitative) structure activity relationship tools and modeling approaches may therefore help to significantly reduce drug development costs by succeeding in predicting adverse drug reactions in preclinical studies. It has been shown that commercial as well as proprietary systems can be successfully applied in the pharmaceutical industry. As the prediction has been exhaustively optimized for early safety-relevant endpoints like genotoxicity, future activities will now be directed to prevent the occurrence of undesired toxicity in patients by making these tools more relevant to human disease.

Publication types

  • Review

MeSH terms

  • Computational Biology*
  • Drug Design*
  • Humans
  • Models, Molecular
  • Molecular Conformation
  • Quantitative Structure-Activity Relationship
  • Toxicology / methods*