Nadine Schneider

According to our database, Nadine Schneider authored at least 21 papers between 2008 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2023

SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches.

Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

J. Cheminformatics, December, 2023

PREFER: A New Predictive Modeling Framework for Molecular Discovery.

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

J. Chem. Inf. Model., August, 2023

Are VAEs Bad at Reconstructing Molecular Graphs?

Hagen Muenkler, Hubert Misztela, Michal Pikusa, Marwin H. S. Segler, Nadine Schneider, Krzysztof Maziarz

CoRR, 2023

2022

Learning to Extend Molecular Scaffolds with Structural Motifs.

Krzysztof Maziarz, Henry Richard Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin H. S. Segler, Marc Brockschmidt

Proceedings of the Tenth International Conference on Learning Representations, 2022

2021

GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning.

Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker

J. Chem. Inf. Model., 2021

Datentransfer nach Art. 49 DSGVO: Was geht, wenn sonst nichts geht? - Gleichwertige Alternativen zu Angemessenheitsbeschluss und geeigneten Garantien nach unionsrechtlicher Auslegung.

Sascha Kremer, Julia Christmann-Thoma, Kristof Kamm, Michael Matejek, Nadine Schneider

Comput. und Recht, 2021

Learning to Extend Molecular Scaffolds with Structural Motifs.

Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marc Brockschmidt

CoRR, 2021

FS-Mol: A Few-Shot Learning Dataset of Molecules.

Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin H. S. Segler, Nadine Schneider, Marc Brockschmidt

Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks 1, 2021

2020

Artificial intelligence in chemistry and drug design.

Nathan Brown, Peter Ertl, Richard A. Lewis, Torsten Luksch, Daniel Reker, Nadine Schneider

J. Comput. Aided Mol. Des., 2020

2017

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach.

Nadine Schneider, Nikolas Fechner, Gregory A. Landrum, Nikolaus Stiefl

J. Chem. Inf. Model., August, 2017

2016

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment.

Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum

J. Chem. Inf. Model., 2016

2015

Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.

Nadine Schneider, Roger A. Sayle, Gregory A. Landrum

J. Chem. Inf. Model., 2015

Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity".

Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum

J. Chem. Inf. Model., 2015

Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity.

Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum

J. Chem. Inf. Model., 2015

Evidence of Water Molecules - A Statistical Evaluation of Water Molecules Based on Electron Density.

Eva Nittinger, Nadine Schneider, Gudrun Lange, Matthias Rarey

J. Chem. Inf. Model., 2015

2014

Elucidating protein-protein interactions using the HYDE scoring function.

Eva Vennmann, Nadine Schneider, Gudrun Lange, Matthias Rarey

J. Cheminformatics, 2014

2013

A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function.

Nadine Schneider, Gudrun Lange, Sally A. Hindle, Robert Klein, Matthias Rarey

J. Comput. Aided Mol. Des., 2013

2012

HYDE: Konsistente Bewertung von Protein-Ligand-Komplexen auf der Basis von Wasserstoffbrücken- und Dehydratationsenergie; von der Theorie zur Anwendung.

Nadine Schneider

PhD thesis, 2012

Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function.

Nadine Schneider, Sally A. Hindle, Gudrun Lange, Robert Klein, Jürgen Albrecht, Hans Briem, Kristin Beyer, Holger Claußen, Marcus Gastreich, Christian Lemmen, Matthias Rarey

J. Comput. Aided Mol. Des., 2012

2011

HYDEing the false positives - scoring for lead optimization.

Nadine Schneider, Gudrun Lange, Robert Klein, Christian Lemmen, Matthias Rarey

J. Cheminformatics, 2011

2008

Gradual in Silico Filtering for Druglike Substances.

Nadine Schneider, Christine Jäckels, Claudia Andres, Michael C. Hutter

J. Chem. Inf. Model., 2008