Nadine Schneider

23 papers A* 1Journal 20Unranked 1

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Scaffold Hopping with Generative Reinforcement Learning. J. Chem. Inf. Model. Luke Rossen, Finton Sirockin, Nadine Schneider, Francesca Grisoni
2024	J	`jnl`	UNIQUE: A Framework for Uncertainty Quantification Benchmarking. J. Chem. Inf. Model. Jessica Lanini, Minh Tam Davide Huynh, Gaetano Scebba, Nadine Schneider, Raquel Rodríguez-Pérez
2023	J	`jnl`	Are VAEs Bad at Reconstructing Molecular Graphs? CoRR Hagen Münkler, Hubert Misztela, Michal Pikusa, Marwin H. S. Segler, Nadine Schneider, Krzysztof Maziarz
2023	J	`jnl`	PREFER: A New Predictive Modeling Framework for Molecular Discovery. J. Chem. Inf. Model. 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
2023	J	`jnl`	SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches. J. Cheminformatics Gregory A. Landrum, Maximilian Beckers, Jessica Lanini, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
2022	A*	`conf`	Learning to Extend Molecular Scaffolds with Structural Motifs. ICLR Krzysztof Maziarz, Henry Richard Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marwin H. S. Segler, Marc Brockschmidt
2021	J	`jnl`	Datentransfer nach Art. 49 DSGVO: Was geht, wenn sonst nichts geht? - Gleichwertige Alternativen zu Angemessenheitsbeschluss und geeigneten Garantien nach unionsrechtlicher Auslegung. Comput. und Recht Sascha Kremer, Julia Christmann-Thoma, Kristof Kamm, Michael Matejek, Nadine Schneider
2021	—	`conf`	FS-Mol: A Few-Shot Learning Dataset of Molecules. NeurIPS Datasets and Benchmarks Megan Stanley, John Bronskill, Krzysztof Maziarz, Hubert Misztela, Jessica Lanini, Marwin H. S. Segler, Nadine Schneider, Marc Brockschmidt
2021	J	`jnl`	GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning. J. Chem. Inf. Model. Carmen Esposito, Gregory A. Landrum, Nadine Schneider, Nikolaus Stiefl, Sereina Riniker
2021	J	`jnl`	Learning to Extend Molecular Scaffolds with Structural Motifs. CoRR Krzysztof Maziarz, Henry Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl, Marc Brockschmidt
2020	J	`jnl`	Artificial intelligence in chemistry and drug design. J. Comput. Aided Mol. Des. Nathan Brown, Peter Ertl, Richard A. Lewis, Torsten Luksch, Daniel Reker, Nadine Schneider
2017	J	`jnl`	Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach. J. Chem. Inf. Model. Nadine Schneider, Nikolas Fechner, Gregory A. Landrum, Nikolaus Stiefl
2016	J	`jnl`	What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. Nadine Schneider, Nikolaus Stiefl, Gregory A. Landrum
2015	J	`jnl`	Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity". J. Chem. Inf. Model. Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum
2015	J	`jnl`	Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity. J. Chem. Inf. Model. Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum
2015	J	`jnl`	Evidence of Water Molecules - A Statistical Evaluation of Water Molecules Based on Electron Density. J. Chem. Inf. Model. Eva Nittinger, Nadine Schneider, Gudrun Lange, Matthias Rarey
2015	J	`jnl`	Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm. J. Chem. Inf. Model. Nadine Schneider, Roger A. Sayle, Gregory A. Landrum
2014	J	`jnl`	Elucidating protein-protein interactions using the HYDE scoring function. J. Cheminformatics Eva Vennmann, Nadine Schneider, Gudrun Lange, Matthias Rarey
2013	J	`jnl`	A consistent description of HYdrogen bond and DEhydration energies in protein-ligand complexes: methods behind the HYDE scoring function. J. Comput. Aided Mol. Des. Nadine Schneider, Gudrun Lange, Sally A. Hindle, Robert Klein, Matthias Rarey
2012	—	`—`	HYDE: Konsistente Bewertung von Protein-Ligand-Komplexen auf der Basis von Wasserstoffbrücken- und Dehydratationsenergie; von der Theorie zur Anwendung. Nadine Schneider
2012	J	`jnl`	Substantial improvements in large-scale redocking and screening using the novel HYDE scoring function. J. Comput. Aided Mol. Des. Nadine Schneider, Sally A. Hindle, Gudrun Lange, Robert Klein, Jürgen Albrecht, Hans Briem, Kristin Beyer, Holger Claußen, Marcus Gastreich, Christian Lemmen, Matthias Rarey
2011	J	`jnl`	HYDEing the false positives - scoring for lead optimization. J. Cheminformatics Nadine Schneider, Gudrun Lange, Robert Klein, Christian Lemmen, Matthias Rarey
2008	J	`jnl`	Gradual in Silico Filtering for Druglike Substances. J. Chem. Inf. Model. Nadine Schneider, Christine Jäckels, Claudia Andres, Michael C. Hutter