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Eva Nittinger
Eva Nittinger
Computational Chemistry, BioPharmaceuticals R&D, Early R&I, AstraZeneca
Verified email at astrazeneca.com
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Cited by
Cited by
Year
ProteinsPlus: a web portal for structure analysis of macromolecules
R Fährrolfes, S Bietz, F Flachsenberg, A Meyder, E Nittinger, T Otto, ...
Nucleic acids research 45 (W1), W337-W343, 2017
2082017
ProteinsPlus: interactive analysis of protein–ligand binding interfaces
K Schöning-Stierand, K Diedrich, R Fährrolfes, F Flachsenberg, A Meyder, ...
Nucleic acids research 48 (W1), W48-W53, 2020
1832020
Molecular optimization by capturing chemist’s intuition using deep neural networks
J He, H You, E Sandström, E Nittinger, EJ Bjerrum, C Tyrchan, ...
Journal of cheminformatics 13 (1), 1-17, 2021
812021
Large-scale analysis of hydrogen bond interaction patterns in protein–ligand interfaces
E Nittinger, T Inhester, S Bietz, A Meyder, KT Schomburg, G Lange, ...
Journal of Medicinal Chemistry 60 (10), 4245-4257, 2017
782017
Estimating electron density support for individual atoms and molecular fragments in X-ray structures
A Meyder, E Nittinger, G Lange, R Klein, M Rarey
Journal of chemical information and modeling 57 (10), 2437-2447, 2017
762017
Evidence of Water Molecules A Statistical Evaluation of Water Molecules Based on Electron Density
E Nittinger, N Schneider, G Lange, M Rarey
Journal of chemical information and modeling 55 (4), 771-783, 2015
632015
Placement of water molecules in protein structures: from large-scale evaluations to single-case examples
E Nittinger, F Flachsenberg, S Bietz, G Lange, R Klein, M Rarey
Journal of chemical information and modeling 58 (8), 1625-1637, 2018
412018
Transformer-based molecular optimization beyond matched molecular pairs
J He, E Nittinger, C Tyrchan, W Czechtizky, A Patronov, EJ Bjerrum, ...
Journal of cheminformatics 14 (1), 18, 2022
402022
DockStream: a docking wrapper to enhance de novo molecular design
J Guo, JP Janet, MR Bauer, E Nittinger, KA Giblin, K Papadopoulos, ...
Journal of cheminformatics 13 (1), 1-21, 2021
402021
Water molecules in protein–ligand interfaces. Evaluation of software tools and SAR comparison
E Nittinger, P Gibbons, C Eigenbrot, DR Davies, B Maurer, CL Yu, ...
Journal of computer-aided molecular design 33, 307-330, 2019
332019
Siamese Recurrent neural network with a self-attention mechanism for bioactivity prediction
D Fernandez-Llaneza, S Ulander, D Gogishvili, E Nittinger, H Zhao, ...
ACS omega 6 (16), 11086-11094, 2021
182021
Machine learning for small molecule drug discovery in academia and industry
A Volkamer, S Riniker, E Nittinger, J Lanini, F Grisoni, E Evertsson, ...
Artificial Intelligence in the Life Sciences 3, 100056, 2023
152023
mRAISE: an alternative algorithmic approach to ligand-based virtual screening
MM von Behren, S Bietz, E Nittinger, M Rarey
Journal of computer-aided molecular design 30, 583-594, 2016
142016
Nonadditivity in public and inhouse data: implications for drug design
D Gogishvili, E Nittinger, C Margreitter, C Tyrchan
Journal of cheminformatics 13 (1), 1-18, 2021
132021
Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design
K Kwapien, E Nittinger, J He, C Margreitter, A Voronov, C Tyrchan
ACS Omega 7 (30), 26573–26581, 2022
102022
From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library
S Bietz, T Inhester, F Lauck, K Sommer, MM von Behren, R Fährrolfes, ...
Journal of biotechnology 261, 207-214, 2017
102017
Improving reproducibility and reusability in the Journal of Cheminformatics
CT Hoyt, B Zdrazil, R Guha, N Jeliazkova, K Martinez-Mayorga, ...
Journal of Cheminformatics 15 (1), 62, 2023
42023
NAOMInova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures
T Inhester, E Nittinger, K Sommer, P Schmidt, S Bietz, M Rarey
Journal of Chemical Information and Modeling 57 (9), 2132-2142, 2017
42017
Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification
Y Zhang, J Menke, J He, E Nittinger, C Tyrchan, O Koch, H Zhao
Journal of Cheminformatics 15 (1), 75, 2023
32023
Biomedical data analyses facilitated by open cheminformatics workflows
E Nittinger, A Clark, A Gaulton, B Zdrazil
Journal of Cheminformatics 15 (1), 46, 2023
32023
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