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

• Main Authors: Anke Wilm (Author), Marina Garcia de Lomana (Author), Conrad Stork (Author), Neann Mathai (Author), Steffen Hirte (Author), Ulf Norinder (Author), Jochen Kühnl (Author), Johannes Kirchmair (Author)
• Format: Book
• Published: MDPI AG, 2021-08-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

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 their applicability domains but, as a result of the use of molecular fingerprints...