Browsing Department of Chemistry by Author "Garcia de Lomana, Marina"

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Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors

Wilm, Anke; Garcia de Lomana, Marina; Stork, Conrad; Mathai, Neann Sarah; Hirte, Steffen; Norinder, Ulf; Kühl, Jochen; Kirchmair, Johannes (Journal article; Peer reviewed, 2021)

In recent years, a number of machine learning models for the prediction of the skin sensitization potential of small organic molecules have been reported and become available. These models generally perform well within ...