Prediction of the effect of formulation on the toxicity of chemicalsElectronic supplementary information (ESI) available: KNIME workflows of the model building process. See DOI: 10.1039/c6tx00303f

Autor: Mistry, Pritesh, Neagu, Daniel, Sanchez-Ruiz, Antonio, Trundle, Paul R., Vessey, Jonathan D., Gosling, John Paul
Zdroj: Toxicology Research; 2017, Vol. 6 Issue: 1 p42-53, 12p
Abstrakt: Two approaches for the prediction of which of two vehicles will result in lower toxicity for anticancer agents are presented. Machine-learning models are developed using decision tree, random forest and partial least squares methodologies and statistical evidence is presented to demonstrate that they represent valid models. Separately, a clustering method is presented that allows the ordering of vehicles by the toxicity they show for chemically-related compounds.
Databáze: Supplemental Index