Progress in toxinformatics: the challenge of predicting acute toxicity.

  title={Progress in toxinformatics: the challenge of predicting acute toxicity.},
  author={Donatas Zmuidinavicius and Pranas Japertas and Alanas Petrauskas and Remigijus Didziapetris},
  journal={Current topics in medicinal chemistry},
  volume={3 11},
Historically, acute toxicity based on LC(50) and LD(50) tests has been analyzed using various quantitative structure-activity relationships (QSARs). The obtained QSAR equations cannot be related to the multiple health effects reflected in the experimental data of analyzed compounds. Therefore little predictive power for novel compounds can be achieved. New methods based on classification SAR (C-SAR) analysis offer new mechanistic knowledge that can be related to new health effects, resulting in… CONTINUE READING

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