Browsing Engineering and Informatics by Author "Sanchez-Ruiz, A."
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Prediction of the effect of formulation on the toxicity of chemicalsTwo 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.