In silico prediction of drug toxicity

  title={In silico prediction of drug toxicity},
  author={John C. Dearden},
  journal={Journal of Computer-Aided Molecular Design},
  • J. Dearden
  • Published 1 February 2003
  • Chemistry
  • Journal of Computer-Aided Molecular Design
It is essential, in order to minimise expensive drug failures due to toxicity being found in late development or even in clinical trials, to determine potential toxicity problems as early as possible. In view of the large libraries of compounds now being handled by combinatorial chemistry and high-throughput screening, identification of putative toxicity is advisable even before synthesis. Thus the use of predictive toxicology is called for. A number of in silico approaches to toxicity… 
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