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ORCIDNadine Schneider
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2020 – today
- 2024
[j17]Jessica Lanini, Minh Tam Davide Huynh, Gaetano Scebba, Nadine Schneider
, Raquel Rodríguez-Pérez:
UNIQUE: A Framework for Uncertainty Quantification Benchmarking. J. Chem. Inf. Model. 64(22): 8379-8386 (2024)- 2023
- [j16]Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker:
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches. J. Cheminformatics 15(1): 119 (2023) - [j15]Jessica Lanini, Gianluca Santarossa, Finton Sirockin, Richard A. Lewis, Nikolas Fechner, Hubert Misztela, Sarah Lewis, Krzysztof Maziarz, Megan Stanley, Marwin H. S. Segler, Nikolaus Stiefl, Nadine Schneider:
PREFER: A New Predictive Modeling Framework for Molecular Discovery. J. Chem. Inf. Model. 63(15): 4497-4504 (2023) - [i2]Hagen Münkler, Hubert Misztela, Michal Pikusa, Marwin H. S. Segler, Nadine Schneider, Krzysztof Maziarz:
Are VAEs Bad at Reconstructing Molecular Graphs? CoRR abs/2305.03041 (2023) - 2022
- [c2]Krzysztof Maziarz, Henry Richard Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin H. S. Segler, Marc Brockschmidt:
Learning to Extend Molecular Scaffolds with Structural Motifs. ICLR 2022 - 2021
- [j14]Sascha Kremer, Julia Christmann-Thoma, Kristof Kamm, Michael Matejek, Nadine Schneider:
Datentransfer nach Art. 49 DSGVO: Was geht, wenn sonst nichts geht? - Gleichwertige Alternativen zu Angemessenheitsbeschluss und geeigneten Garantien nach unionsrechtlicher Auslegung. Comput. und Recht 37(12): 784-796 (2021) - [j13]Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker:
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. J. Chem. Inf. Model. 61(6): 2623-2640 (2021) - [c1]Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin H. S. Segler, Nadine Schneider, Marc Brockschmidt:
FS-Mol: A Few-Shot Learning Dataset of Molecules. NeurIPS Datasets and Benchmarks 2021 - [i1]Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marc Brockschmidt:
Learning to Extend Molecular Scaffolds with Structural Motifs. CoRR abs/2103.03864 (2021) - 2020
- [j12]Nathan Brown, Peter Ertl, Richard A. Lewis, Torsten Luksch, Daniel Reker, Nadine Schneider:
Artificial intelligence in chemistry and drug design. J. Comput. Aided Mol. Des. 34(7): 709-715 (2020)
2010 – 2019
- 2017
- [j11]Nadine Schneider, Nikolas Fechner, Gregory A. Landrum, Nikolaus Stiefl:
Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach. J. Chem. Inf. Model. 57(8): 1816-1831 (2017) - 2016
- [j10]Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum:
What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. 56(12): 2336-2346 (2016) - 2015
- [j9]Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum:
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity. J. Chem. Inf. Model. 55(1): 39-53 (2015) - [j8]Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum:
Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity". J. Chem. Inf. Model. 55(2): 474 (2015) - [j7]Eva Nittinger, Nadine Schneider, Gudrun Lange, Matthias Rarey:
Evidence of Water Molecules - A Statistical Evaluation of Water Molecules Based on Electron Density. J. Chem. Inf. Model. 55(4): 771-783 (2015) - [j6]Nadine Schneider, Roger A. Sayle, Gregory A. Landrum:
Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm. J. Chem. Inf. Model. 55(10): 2111-2120 (2015) - 2014
- [j5]Eva Vennmann, Nadine Schneider, Gudrun Lange, Matthias Rarey:
Elucidating protein-protein interactions using the HYDE scoring function. J. Cheminformatics 6(S-1): 36 (2014) - 2013
- [j4]Nadine Schneider, Gudrun Lange, Sally A. Hindle, Robert Klein, Matthias Rarey:
A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function. J. Comput. Aided Mol. Des. 27(1): 15-29 (2013) - 2012
- [b1]Nadine Schneider:
HYDE: Konsistente Bewertung von Protein-Ligand-Komplexen auf der Basis von Wasserstoffbrücken- und Dehydratationsenergie; von der Theorie zur Anwendung. University of Hamburg, 2012 - [j3]Nadine Schneider, Sally A. Hindle, Gudrun Lange, Robert Klein, Jürgen Albrecht, Hans Briem, Kristin Beyer, Holger Claußen, Marcus Gastreich, Christian Lemmen, Matthias Rarey:
Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. J. Comput. Aided Mol. Des. 26(6): 701-723 (2012) - 2011
- [j2]Nadine Schneider, Gudrun Lange, Robert Klein, Christian Lemmen, Matthias Rarey:
HYDEing the false positives - scoring for lead optimization. J. Cheminformatics 3(S-1): 29 (2011)
2000 – 2009
- 2008
- [j1]Nadine Schneider, Christine Jäckels, Claudia Andres, Michael C. Hutter:
Gradual in Silico Filtering for Druglike Substances. J. Chem. Inf. Model. 48(3): 613-628 (2008)
Coauthor Index
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