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ORCIDEva Nittinger
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2020 – today
- 2024
[j18]Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist:
Evaluation of reinforcement learning in transformer-based molecular design. J. Cheminformatics 16(1): 95 (2024)- [j17]Yasmine Nahal, Janosch Menke, Julien Martinelli, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski:
Human-in-the-loop active learning for goal-oriented molecule generation. J. Cheminformatics 16(1): 138 (2024) - [j16]Gustav Olanders
, Giulia Testa, Alessandro Tibo, Eva Nittinger, Christian Tyrchan:
Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites. J. Chem. Inf. Model. 64(22): 8481-8494 (2024) - [c1]Yasmine Nahal, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski:
Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery. AIDD@ICANN 2024: 58-70 - 2023
- [j15]Eva Nittinger, Alex Clark, Anna Gaulton, Barbara Zdrazil:
Biomedical data analyses facilitated by open cheminformatics workflows. J. Cheminformatics 15(1): 46 (2023) - [j14]Charles Tapley Hoyt, Barbara Zdrazil, Rajarshi Guha, Nina Jeliazkova, Karina Martínez-Mayorga, Eva Nittinger:
Improving reproducibility and reusability in the Journal of Cheminformatics. J. Cheminformatics 15(1): 62 (2023) - [j13]Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao:
Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification. J. Cheminformatics 15(1): 75 (2023) - 2022
- [j12]Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist:
Transformer-based molecular optimization beyond matched molecular pairs. J. Cheminformatics 14(1): 18 (2022) - 2021
- [j11]Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist:
Molecular optimization by capturing chemist's intuition using deep neural networks. J. Cheminformatics 13(1): 26 (2021) - [j10]Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan:
Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics 13(1): 47 (2021) - [j9]Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter:
DockStream: a docking wrapper to enhance de novo molecular design. J. Cheminformatics 13(1): 89 (2021) - 2020
- [j8]Katrin Schöning-Stierand, Konrad Diedrich, Rainer Fährrolfes, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Ruben Steinegger, Matthias Rarey:
ProteinsPlus: interactive analysis of protein-ligand binding interfaces. Nucleic Acids Res. 48(Webserver-Issue): W48-W53 (2020)
2010 – 2019
- 2019
- [j7]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:
Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison. J. Comput. Aided Mol. Des. 33(3): 307-330 (2019) - 2018
- [b1]Eva Nittinger:
Water Molecules Within the HYDE Scoring Function : Placement, Optimization, and Energetic Contributions (Platzierung, Optimierung und Energetische Bewertung von Wassermolekülen auf Basis der HYDE Bewertungsfunktion). University of Hamburg, Germany, 2018 - [j6]Eva Nittinger, Florian Flachsenberg, Stefan Bietz, Gudrun Lange, Robert Klein, Matthias Rarey:
Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples. J. Chem. Inf. Model. 58(8): 1625-1637 (2018) - 2017
- [j5]Therese Inhester, Eva Nittinger, Kai Sommer, Pascal Schmidt, Stefan Bietz, Matthias Rarey:
NAOMInova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures. J. Chem. Inf. Model. 57(9): 2132-2142 (2017) - [j4]Agnes Meyder, Eva Nittinger, Gudrun Lange, Robert Klein, Matthias Rarey:
Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures. J. Chem. Inf. Model. 57(10): 2437-2447 (2017) - [j3]Rainer Fährrolfes, Stefan Bietz, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Thomas Otto, Andrea Volkamer, Matthias Rarey:
ProteinsPlus: a web portal for structure analysis of macromolecules. Nucleic Acids Res. 45(Webserver-Issue): W337-W343 (2017) - 2016
- [j2]Mathias M. von Behren, Stefan Bietz, Eva Nittinger, Matthias Rarey:
mRAISE: an alternative algorithmic approach to ligand-based virtual screening. J. Comput. Aided Mol. Des. 30(8): 583-594 (2016) - 2015
- [j1]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)
Coauthor Index
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