High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators. - Nils-Ole Friedrich; Agnes Meyder; Christina de Bruyn Kops; Kai Sommer; Florian Flachsenberg; Matthias Rarey; Johannes Kirchmair (J. Chem. Inf. Model., 2017)

Alignment-Based Prediction of Sites of Metabolism. - Christina de Bruyn Kops; Nils-Ole Friedrich; Johannes Kirchmair (J. Chem. Inf. Model., 2017)

FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity. - Martin Sícho; Christina de Bruyn Kops; Conrad Stork; Daniel Svozil; Johannes Kirchmair (J. Chem. Inf. Model., 2017)

Data Resources for the Computer-Guided Discovery of Bioactive Natural Products. - Ya Chen 002; Christina de Bruyn Kops; Johannes Kirchmair (J. Chem. Inf. Model., 2017)

Benchmarking Commercial Conformer Ensemble Generators. - Nils-Ole Friedrich; Christina de Bruyn Kops; Florian Flachsenberg; Kai Sommer; Matthias Rarey; Johannes Kirchmair (J. Chem. Inf. Model., 2017)

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes. - Martin Sícho; Conrad Stork; Angelica Mazzolari; Christina de Bruyn Kops; Alessandro Pedretti; Bernard Testa; Giulio Vistoli; Daniel Svozil; Johannes Kirchmair (J. Chem. Inf. Model., 2019)

NERDD: a web portal providing access to in silico tools for drug discovery. - Conrad Stork; Gerd Embruch; Martin Sícho; Christina de Bruyn Kops; Ya Chen 002; Daniel Svozil; Johannes Kirchmair (Bioinform., 2020)

Development of Computational Approaches for the Prediction of Regioselectivity and the Likely Products of Xenobiotic Metabolism - Christina de Bruyn Kops (2020)