Eva Nittinger - RankMe

24 papers Journal 22Unranked 1

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures. J. Cheminformatics Stefano Ribes, Ranxuan Zhang, Télio Cropsal, Anders Källberg, Christian Tyrchan, Eva Nittinger, Rocío Mercado
2025	J	`jnl`	AI-Augmented R-Group Exploration in Medicinal Chemistry. J. Chem. Inf. Model. Hongtao Zhao, Karolina Kwapien, Eva Nittinger, Christian Tyrchan, Magnus Nilsson, Susanne Berglund, Werngard Czechtizky
2025	J	`jnl`	Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries. J. Cheminformatics Hongtao Zhao, Eva Nittinger, Melissa A. Yu, Symon Gathiaka, W. Patrick Walters, Christian Tyrchan
2025	J	`jnl`	Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries. J. Cheminformatics Hongtao Zhao, Eva Nittinger, Melissa A. Yu, Symon Gathiaka, W. Patrick Walters, Christian Tyrchan
2025	J	`jnl`	The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks. J. Chem. Inf. Model. Christian Kramer, John D. Chodera, Kelly L. Damm-Ganamet, Michael K. Gilson, Judith Guenther, Uta F. Lessel, Richard A. Lewis, David L. Mobley, Eva Nittinger, Adam Pecina, Matthieu Schapira, W. Patrick Walters
2024	J	`jnl`	Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites. J. Chem. Inf. Model. Gustav Olanders, Giulia Testa, Alessandro Tibo, Eva Nittinger, Christian Tyrchan
2024	J	`jnl`	Evaluation of reinforcement learning in transformer-based molecular design. J. Cheminformatics Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
2024	J	`jnl`	Human-in-the-loop active learning for goal-oriented molecule generation. J. Cheminformatics Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski
2024	—	`conf`	Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery. AIDD@ICANN Yasmine Nahal, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski
2023	J	`jnl`	Biomedical data analyses facilitated by open cheminformatics workflows. J. Cheminformatics Eva Nittinger, Alex Clark, Anna Gaulton, Barbara Zdrazil
2023	J	`jnl`	Improving reproducibility and reusability in the Journal of Cheminformatics. J. Cheminformatics Charles Tapley Hoyt, Barbara Zdrazil, Rajarshi Guha, Nina Jeliazkova, Karina Martínez-Mayorga, Eva Nittinger
2023	J	`jnl`	Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification. J. Cheminformatics Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao
2022	J	`jnl`	Transformer-based molecular optimization beyond matched molecular pairs. J. Cheminformatics Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist
2021	J	`jnl`	DockStream: a docking wrapper to enhance de novo molecular design. J. Cheminformatics Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter
2021	J	`jnl`	Molecular optimization by capturing chemist's intuition using deep neural networks. J. Cheminformatics Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
2021	J	`jnl`	Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan
2020	J	`jnl`	Proteins Nucleic Acids Res. Katrin Schöning-Stierand, Konrad Diedrich, Rainer Fährrolfes, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Ruben Steinegger, Matthias Rarey
2019	J	`jnl`	Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des. Eva Nittinger, Paul Gibbons, Charles Eigenbrot, Doug R. Davies, Brigitte Maurer, Christine L. Yu, James R. Kiefer, Andreas Kuglstatter, Jeremy Murray, Daniel F. Ortwine, Yong Tang, Vickie Tsui
2018	J	`jnl`	Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples. J. Chem. Inf. Model. Eva Nittinger, Florian Flachsenberg, Stefan Bietz, Gudrun Lange, Robert Klein, Matthias Rarey
2018	—	`—`	Water Molecules Within the HYDE Scoring Function : Placement, Optimization, and Energetic Contributions (Platzierung, Optimierung und Energetische Bewertung von Wassermolekülen auf Basis der HYDE Bewertungsfunktion) Eva Nittinger
2017	J	`jnl`	Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures. J. Chem. Inf. Model. Agnes Meyder, Eva Nittinger, Gudrun Lange, Robert Klein, Matthias Rarey
2017	J	`jnl`	ProteinsPlus: a web portal for structure analysis of macromolecules. Nucleic Acids Res. Rainer Fährrolfes, Stefan Bietz, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Thomas Otto, Andrea Volkamer, Matthias Rarey
2016	J	`jnl`	mRAISE: an alternative algorithmic approach to ligand-based virtual screening. J. Comput. Aided Mol. Des. Mathias M. von Behren, Stefan Bietz, Eva Nittinger, Matthias Rarey
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