Publications by authors named "Thomas E Exner"

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CHIASMA: Advancing chemicals and materials safety and sustainability assessments through innovative integration of in vitro and in silico (new approach) methodologies.
Pamina Weber, Emma Arnesdotter, Nour Attar, Steffi Friedrichs, Christian Seitz, Thomas E Exner

Comput Struct Biotechnol J· December 2025

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Integrate & balance aspects for safe and sustainable innovation: Needs analysis on SSbD categories and product development stage requirements to cover the entire life cycle.
Gustavo Martin Larrea-Gallegos, Sabine Hofer, Norbert Hofstätter, Benjamin Punz, Nico Watzek, Thomas E Exner

Comput Struct Biotechnol J· July 2025

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Going digital to boost safe and sustainable materials innovation markets. The digital safe-and-sustainability-by-design innovation approach of the PINK project.
Thomas E Exner, Joh Dokler, Steffi Friedrichs, Christian Seitz, Francesca L Bleken

Comput Struct Biotechnol J· March 2025

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INSIGHT: An integrated framework for safe and sustainable chemical and material assessment.
Angela Serra, Dimitrios Zouraris, Alexandra Schaffert, Marcella Torres Maia, Periklis Tsiros, Thomas E Exner

Comput Struct Biotechnol J· March 2025

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Instance maps as an organising concept for complex experimental workflows as demonstrated for (nano)material safety research.
Benjamin Punz, Maja Brajnik, Joh Dokler, Jaleesia D Amos, Litty Johnson, Thomas E Exner

Beilstein J Nanotechnol· January 2025

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Easy-MODA: Simplifying standardised registration of scientific simulation workflows through MODA template guidelines powered by the Enalos Cloud Platform.
Panagiotis D Kolokathis, Nikolaos K Sidiropoulos, Dimitrios Zouraris, Dimitra-Danai Varsou, Dimitris G Mintis, Thomas E Exner

Comput Struct Biotechnol J· December 2024

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@TOME 3.0: Interfacing Protein Structure Modeling and Ligand Docking.
Jean-Luc Pons, Victor Reys, François Grand, Violaine Moreau, Jerôme Gracy, Thomas E Exner

J Mol Biol· September 2024

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NNI Nanoinformatics Conference 2023: Movement Toward a Common Infrastructure for Federal nanoEHS Data Computational Toxicology: Short Communication.
Holly M Mortensen, Jaleesia D Amos, Thomas E Exner, Kenneth Flores, Stacey Harper

Comput Toxicol· May 2024

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Capturing time-dependent activation of genes and stress-response pathways using transcriptomics in iPSC-derived renal proximal tubule cells.
Paul Jennings, Giada Carta, Pranika Singh, Daniel da Costa Pereira, Anita Feher, Thomas E Exner

Cell Biol Toxicol· August 2023

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European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials.
Jeaphianne van Rijn, Antreas Afantitis, Mustafa Culha, Maria Dusinska, Thomas E Exner

J Cheminform· August 2022

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Towards a qAOP framework for predictive toxicology - Linking data to decisions.
Alicia Paini, Ivana Campia, Mark T D Cronin, David Asturiol, Lidia Ceriani, Thomas E Exner

Comput Toxicol· February 2022

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Temporal transcriptomic alterations of cadmium exposed human iPSC-derived renal proximal tubule-like cells.
Pranika Singh, Vidya Chandrasekaran, Barry Hardy, Anja Wilmes, Paul Jennings, Thomas E Exner

Toxicol In Vitro· October 2021

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Metadata Stewardship in Nanosafety Research: Community-Driven Organisation of Metadata Schemas to Support FAIR Nanoscience Data.
Anastasios G Papadiamantis, Frederick C Klaessig, Thomas E Exner, Sabine Hofer, Norbert Hofstaetter

Nanomaterials (Basel)· October 2020

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A semi-automated workflow for adverse outcome pathway hypothesis generation: The use case of non-genotoxic induced hepatocellular carcinoma.
Tatyana Y Doktorova, Noffisat O Oki, Tomaž Mohorič, Thomas E Exner, Barry Hardy

Regul Toxicol Pharmacol· July 2020

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The EU-ToxRisk method documentation, data processing and chemical testing pipeline for the regulatory use of new approach methods.
Alice Krebs, Barbara M A van Vugt-Lussenburg, Tanja Waldmann, Wiebke Albrecht, Jan Boei, Thomas E Exner

Arch Toxicol· July 2020

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Binding of HasA by its transmembrane receptor HasR follows a conformational funnel mechanism.
Thomas E Exner, Stefanie Becker, Simon Becker, Audrey Boniface-Guiraud, Philippe Delepelaire

Eur Biophys J· January 2020

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Predicting the Magnitude of σ-Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery.
Johannes Heidrich, Thomas E Exner, Frank M Boeckler

J Chem Inf Model· February 2019

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Scaffold Effects on Halogen Bonding Strength.
Andreas Lange, Johannes Heidrich, Markus O Zimmermann, Thomas E Exner, Frank M Boeckler

J Chem Inf Model· February 2019

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Nanodiscs for INPHARMA NMR Characterization of GPCRs: Ligand Binding to the Human A2A Adenosine Receptor.
Kai Fredriksson, Philip Lottmann, Sonja Hinz, Iounut Onila, Aliaksei Shymanets, Thomas E Exner

Angew Chem Int Ed Engl· May 2017

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Automated assignment of NMR chemical shifts based on a known structure and 4D spectra.
Matthias Trautwein, Kai Fredriksson, Heiko M Möller, Thomas E Exner

J Biomol NMR· August 2016

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Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine.
Markus O Zimmermann, Andreas Lange, Stefan Zahn, Thomas E Exner, Frank M Boeckler

J Chem Inf Model· July 2016

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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Uli Fechner, Chris de Graaf, Andrew E Torda, Stefan Güssregen, Andreas Evers, Thomas E Exner

J Cheminform· April 2016

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Exploiting Transient Protein States for the Design of Small-Molecule Stabilizers of Mutant p53.
Andreas C Joerger, Matthias R Bauer, Rainer Wilcken, Matthias G J Baud, Hannes Harbrecht, Thomas E Exner

Structure· December 2015

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On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein-Ligand Docking.
Ionut Onila, Tim ten Brink, Kai Fredriksson, Luca Codutti, Adam Mazur, Thomas E Exner

J Chem Inf Model· September 2015

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A biophysical study with carbohydrate derivatives explains the molecular basis of monosaccharide selectivity of the Pseudomonas aeruginosa lectin LecB.
Roman Sommer, Thomas E Exner, Alexander Titz

PLoS One· July 2015

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