Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants

@article{Toropov2003PredictionOA,
  title={Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants},
  author={Andrey A. Toropov and T. Wayne Schultz},
  journal={Journal of chemical information and computer sciences},
  year={2003},
  volume={43 2},
  pages={560-7}
}
Quantitative structure-activity relationships (QSARs) were developed for three sets of toxicity data. Chemicals in each set represented a number of narcoses and electrophilic mechanisms of toxic action. A series of quantitative structure-toxicity models correlating toxic potency with a number of optimization of correlation weights of local graph invariants were developed. In the case of the toxicity of a heterogeneous set of benzene derivatives to Tetrahymena pyriformis, the QSARs were based on… CONTINUE READING