Browsing Department of Chemistry by Author "Wilm, Anke"

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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 ...
Skin Doctor: Machine learning models for skin sensitization prediction that provide estimates and indicators of prediction reliability

Wilm, Anke; Stork, Conrad; Bauer, Christoph; Schepky, Andreas; Kühnl, Jochen; Kirchmair, Johannes (Peer reviewed; Journal article, 2019-09-28)

The ability to predict the skin sensitization potential of small organic molecules is of high importance to the development and safe application of cosmetics, drugs and pesticides. One of the most widely accepted methods ...