Christina de Bruyn Kops

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

Johannes Kirchmair, Ningning Fan, Christoph Alexander Bauer, 2019, Molecular informatics.

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

Johannes Kirchmair, Jochen Kühnl, Conrad Stork, 2020, Chemical research in toxicology.

Hit Dexter: A Machine‐Learning Model for the Prediction of Frequent Hitters

Nils-Ole Friedrich, Johannes Kirchmair, Johannes Wagner, 2018, ChemMedChem.

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

Daniel Svozil, Nina Jeliazkova, Johannes Kirchmair, 2019, Front. Chem..

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity

Daniel Svozil, Johannes Kirchmair, Conrad Stork, 2017, J. Chem. Inf. Model..

Benchmarking Commercial Conformer Ensemble Generators

Matthias Rarey, Kai Sommer, Nils-Ole Friedrich, 2017, J. Chem. Inf. Model..

Alignment-Based Prediction of Sites of Metabolism.

Nils-Ole Friedrich, Johannes Kirchmair, Christina de Bruyn Kops, 2017, Journal of chemical information and modeling.