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Publication search results
found 8 matches
- 2020
- Christina de Bruyn Kops:
Development of Computational Approaches for the Prediction of Regioselectivity and the Likely Products of Xenobiotic Metabolism. University of Hamburg, Germany, 2020 - Conrad Stork
, Gerd Embruch, Martin Sícho
, Christina de Bruyn Kops
, Ya Chen
, Daniel Svozil
, Johannes Kirchmair
:
NERDD: a web portal providing access to in silico tools for drug discovery. Bioinform. 36(4): 1291-1292 (2020) - 2019
- Martin Sícho
, Conrad Stork
, Angelica Mazzolari
, Christina de Bruyn Kops
, Alessandro Pedretti
, Bernard Testa, Giulio Vistoli
, Daniel Svozil
, Johannes Kirchmair
:
FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes. J. Chem. Inf. Model. 59(8): 3400-3412 (2019) - 2017
- Ya Chen
, Christina de Bruyn Kops
, Johannes Kirchmair
:
Data Resources for the Computer-Guided Discovery of Bioactive Natural Products. J. Chem. Inf. Model. 57(9): 2099-2111 (2017) - Nils-Ole Friedrich
, Christina de Bruyn Kops
, Florian Flachsenberg
, Kai Sommer
, Matthias Rarey
, Johannes Kirchmair
:
Benchmarking Commercial Conformer Ensemble Generators. J. Chem. Inf. Model. 57(11): 2719-2728 (2017) - Nils-Ole Friedrich, Agnes Meyder
, Christina de Bruyn Kops
, Kai Sommer
, Florian Flachsenberg
, Matthias Rarey
, Johannes Kirchmair
:
High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators. J. Chem. Inf. Model. 57(3): 529-539 (2017) - Christina de Bruyn Kops
, Nils-Ole Friedrich
, Johannes Kirchmair
:
Alignment-Based Prediction of Sites of Metabolism. J. Chem. Inf. Model. 57(6): 1258-1264 (2017) - Martin Sícho
, Christina de Bruyn Kops
, Conrad Stork
, Daniel Svozil
, Johannes Kirchmair
:
FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity. J. Chem. Inf. Model. 57(8): 1832-1846 (2017)
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