Gradual in Silico Filtering for Druglike Substances. - Nadine Schneider; Christine Jäckels; Claudia Andres; Michael C. Hutter (J. Chem. Inf. Model., 2008)

HYDEing the false positives - scoring for lead optimization. - Nadine Schneider; Gudrun Lange; Robert Klein; Christian Lemmen; Matthias Rarey (J. Cheminformatics, 2011)

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 002; Marcus Gastreich; Christian Lemmen; Matthias Rarey (J. Comput. Aided Mol. Des., 2012)

HYDE: Konsistente Bewertung von Protein-Ligand-Komplexen auf der Basis von Wasserstoffbrücken- und Dehydratationsenergie; von der Theorie zur Anwendung. - Nadine Schneider (2012)

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)

Elucidating protein-protein interactions using the HYDE scoring function. - Eva Vennmann; Nadine Schneider; Gudrun Lange; Matthias Rarey (J. Cheminformatics, 2014)

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)

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)

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)

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)

What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. - Nadine Schneider; Nikolaus Stiefl; Gregory A. Landrum (J. Chem. Inf. Model., 2016)

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., 2017)

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)

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 (NeurIPS Datasets and Benchmarks, 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)

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)

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)

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 (ICLR, 2022)

Are VAEs Bad at Reconstructing Molecular Graphs? - Hagen Münkler; Hubert Misztela; Michal Pikusa; Marwin H. S. Segler; Nadine Schneider; Krzysztof Maziarz (CoRR, 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., 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, 2023)

UNIQUE: A Framework for Uncertainty Quantification Benchmarking. - Jessica Lanini; Minh Tam Davide Huynh; Gaetano Scebba; Nadine Schneider; Raquel Rodríguez-Pérez (J. Chem. Inf. Model., 2024)

Scaffold Hopping with Generative Reinforcement Learning. - Luke Rossen; Finton Sirockin; Nadine Schneider; Francesca Grisoni (J. Chem. Inf. Model., 2025)