Browsing Bergen Open Research Archive by Author "Hirte, Steffen"
Now showing items 1-2 of 2
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NP-scout: Machine learning approach for the quantification and visualization of the natural product-likeness of small molecules
Chen, Ya; Stork, Conrad; Hirte, Steffen; Kirchmair, Johannes (Peer reviewed; Journal article, 2019)Natural products (NPs) remain the most prolific resource for the development of small-molecule drugs. Here we report a new machine learning approach that allows the identification of natural products with high accuracy. ... -
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 ...