Eva Nittinger

Publication Activity (10 Years)

Years Active: 2015-2024
Publications (10 Years): 15

Top Topics

Shandong Province

Molecular Structure

Protein Structure

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Nucleic Acids Res.

Publications

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) (2024)
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) (2023)
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) (2023)
Eva Nittinger, Alex Clark, Anna Gaulton, Barbara Zdrazil
Biomedical data analyses facilitated by open cheminformatics workflows. J. Cheminformatics 15 (1) (2023)
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) (2022)
D. Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan
Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics 13 (1) (2021)
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) (2021)
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) (2021)
Katrin Schöning-Stierand, Konrad Diedrich, Rainer Fährrolfes, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Ruben Steinegger, Matthias Rarey
: interactive analysis of protein-ligand binding interfaces. Nucleic Acids Res. 48 (Webserver-Issue) (2020)
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) (2019)
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) (2018)
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) (2017)
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) (2017)
Therese Inhester, Eva Nittinger, Kai Sommer, Pascal Schmidt, Stefan Bietz, Matthias Rarey
nova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures. J. Chem. Inf. Model. 57 (9) (2017)
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) (2016)
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) (2015)