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

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

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...

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Bibliographic Details
Main Authors: Anke Wilm, Marina Garcia de Lomana, Conrad Stork, Neann Mathai, Steffen Hirte, Ulf Norinder, Jochen Kühnl, Johannes Kirchmair
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Pharmaceuticals
Subjects:
skin sensitization
toxicity prediction
in silico prediction
machine learning
random forest
conformal prediction
Online Access:https://www.mdpi.com/1424-8247/14/8/790

Internet

https://www.mdpi.com/1424-8247/14/8/790

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