NP-Scout: Machine Learning Approach for the Quantification and Visualization of the Natural Product-Likeness of Small Molecules

di Chen, Ya, Stork, Conrad, Hirte, Steffen, Kirchmair, Johannes
Pubblicato in Biomolecules (2019)

Skin Doctor: Machine Learning Models for Skin Sensitization Prediction that Provide Estimates and Indicators of Prediction Reliability

di Wilm, Anke, Stork, Conrad, Bauer, Christoph, Schepky, Andreas, Kühnl, Jochen, Kirchmair, Johannes
Pubblicato in Int J Mol Sci (2019)

ALADDIN: Docking Approach Augmented by Machine Learning for Protein Structure Selection Yields Superior Virtual Screening Performance

di Fan, Ningning, Bauer, Christoph A., Stork, Conrad, de Bruyn Kops, Christina, Kirchmair, Johannes
Pubblicato in Mol Inform (2019)

GLORY: Generator of the Structures of Likely Cytochrome P450 Metabolites Based on Predicted Sites of Metabolism

di de Bruyn Kops, Christina, Stork, Conrad, Šícho, Martin, Kochev, Nikolay, Svozil, Daniel, Jeliazkova, Nina, Kirchmair, Johannes
Pubblicato in Front Chem (2019)

Skin Doctor CP: Conformal Prediction of the Skin Sensitization Potential of Small Organic Molecules

di Wilm, Anke, Norinder, Ulf, Agea, M. Isabel, de Bruyn Kops, Christina, Stork, Conrad, Kühnl, Jochen, Kirchmair, Johannes
Pubblicato in Chem Res Toxicol (2020)