Eva Nittinger

According to our database, Eva Nittinger authored at least 18 papers between 2015 and 2024.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2024

Evaluation of reinforcement learning in transformer-based molecular design.

Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

J. Cheminformatics, December, 2024

Towards Interpretable Models of Chemist Preferences for Human-in-the-Loop Assisted Drug Discovery.

Yasmine Nahal, Markus Heinonen, Mikhail Kabeshov, Jon Paul Janet, Eva Nittinger, Ola Engkvist, Samuel Kaski

Proceedings of the AI in Drug Discovery - First International Workshop, 2024

2023

Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification.

Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao

J. Cheminformatics, December, 2023

Biomedical data analyses facilitated by open cheminformatics workflows.

Eva Nittinger, Alex Clark, Anna Gaulton, Barbara Zdrazil

J. Cheminformatics, December, 2023

Improving reproducibility and reusability in the Journal of Cheminformatics.

Charles Tapley Hoyt, Barbara Zdrazil, Rajarshi Guha, Nina Jeliazkova, Karina Martínez-Mayorga, Eva Nittinger

J. Cheminformatics, December, 2023

2022

Transformer-based molecular optimization beyond matched molecular pairs.

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

J. Cheminformatics, 2022

2021

Molecular optimization by capturing chemist's intuition using deep neural networks.

Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

J. Cheminformatics, 2021

DockStream: a docking wrapper to enhance de novo molecular design.

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

J. Cheminformatics, 2021

Nonadditivity in public and inhouse data: implications for drug design.

Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan

J. Cheminformatics, 2021

2020

Proteins<i>Plus</i>: interactive analysis of protein-ligand binding interfaces.

Katrin Schöning-Stierand, Konrad Diedrich, Rainer Fährrolfes, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Ruben Steinegger, Matthias Rarey

Nucleic Acids Res., 2020

2019

Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.

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

J. Comput. Aided Mol. Des., 2019

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

PhD thesis, 2018

Placement of Water Molecules in Protein Structures: From Large-Scale Evaluations to Single-Case Examples.

Eva Nittinger, Florian Flachsenberg, Stefan Bietz, Gudrun Lange, Robert Klein, Matthias Rarey

J. Chem. Inf. Model., 2018

2017

Estimating Electron Density Support for Individual Atoms and Molecular Fragments in X-ray Structures.

Agnes Meyder, Eva Nittinger, Gudrun Lange, Robert Klein, Matthias Rarey

J. Chem. Inf. Model., October, 2017

<i>NAOMI</i>nova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures.

Therese Inhester, Eva Nittinger, Kai Sommer, Pascal Schmidt, Stefan Bietz, Matthias Rarey

J. Chem. Inf. Model., September, 2017

ProteinsPlus: a web portal for structure analysis of macromolecules.

Rainer Fährrolfes, Stefan Bietz, Florian Flachsenberg, Agnes Meyder, Eva Nittinger, Thomas Otto, Andrea Volkamer, Matthias Rarey

Nucleic Acids Res., 2017

2016

mRAISE: an alternative algorithmic approach to ligand-based virtual screening.

Mathias M. von Behren, Stefan Bietz, Eva Nittinger, Matthias Rarey

J. Comput. Aided Mol. Des., 2016

2015

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