Christina de Bruyn Kops

Benchmarking Commercial Conformer Ensemble Generators

Nils‐Ole Friedrich, Christina de Bruyn Kops, Florian Flachsenberg et al. · Journal of Chemical Information and Modeling · 2017 · 131 citations

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

Christina de Bruyn Kops, Martin Šícho, Angelica Mazzolari et al. · Chemical Research in Toxicology · 2020 · 131 citations · Full text

Engineering, Metabolomic Profiling, Secondary Metabolite +23

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 et al. · Journal of Chemical Information and Modeling · 2017 · 104 citations

Engineering, Biomolecular Structure Prediction, Molecular Biology +16

FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes

Martin Šícho, Conrad Stork, Angelica Mazzolari et al. · Journal of Chemical Information and Modeling · 2019 · 103 citations

NERDD: a web portal providing access to <i>in silico</i> tools for drug discovery

Conrad Stork, Gerd Embruch, Martin Šícho et al. · Bioinformatics · 2019 · 85 citations · Full text