Thierry Langer
Universität Wien
H-index: 67
Europe-Austria
Top articles of Thierry Langer
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation | Journal of Chemical Information and Modeling | Ya Chen Thomas Seidel Roxane Axel Jacob Steffen Hirte Angelica Mazzolari | 2024/1/3 |
A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CLpro inhibitor from an … | Biophysical Chemistry | Piyatida Pojtanadithee Kulpornsorn Isswanich Koonchira Buaban Supakarn Chamni Patcharin Wilasluck | 2024/1/1 |
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential | Journal of Chemical Theory and Computation | Sara Tkaczyk Johannes Karwounopoulos Andreas Schöller H Lee Woodcock Thierry Langer | 2024/3/25 |
Process Development and Scale-Up of a Novel Atypical DAT Inhibitor (S)-CE-123 | ACS omega | Eduardo R Perez Gonzalez Bernhard Reck Predrag Kalaba Thierry Langer Johann Leban | 2024/3/4 |
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential | Johannes Karwounopoulos Zhiyi Wu Sara Tkaczyk Shuzhe Wang Adam Baskerville | 2024/3/1 | |
Design, synthesis, and lead optimization of piperazinyl-pyrimidine analogues as potent small molecules targeting the viral capping machinery of Chikungunya virus | European Journal of Medicinal Chemistry | Verena Battisti Julia Moesslacher Rana Abdelnabi Pieter Leyssen Ana Lucia Rosales Rosas | 2024/1/15 |
Chirality Matters: Fine-Tuning of Novel Monoamine Reuptake Inhibitors Selectivity through Manipulation of Stereochemistry | Biomolecules | Predrag Kalaba Katharina Pacher Philip John Neill Vladimir Dragacevic Martin Zehl | 2023/9/19 |
Recent advances in computational drug discovery for therapy against coronavirus SARS-CoV-2 | Volodymyr Ivanov Kateryna Lohachova Yaroslav Kolesnik Anton Zakharov Larysa Yevsieieva | 2023/11/23 | |
TOWARD IN SILICO APPROACH FOR FINDING MOLECULES WITH ANTI COVID-19 ACTIVITY: PHARMACOPHORE VIRTUAL SCREENING VS. DOCKING | Електронне видання мережне Редакційна колегія: проф. Котвіцька АА, проф. Владимирова ІМ, проф. Георгіянц ВА, проф. Перехода ЛО, проф. Журавель ІО, проф. Колісник СВ, доц. Криськів ОС, проф. Власов СВ, ас. Смєлова НМ, ас. Григорів ГВ | DO Anokhin AV Kyrychenko SM Kovalenko ON Kalugin T Langer | 2023/5/18 |
Biophysical Dissection of Isolated GPCRs: The Adenosine A2A Receptor under the Bistouries | Jean-Louis Banères Thomas Botzanowski Jean A Boutin Barbara Calamini Jérôme Castel | 2023/2/4 | |
Non-Steroidal Anti-Inflammatory Drug Use in Endurance Sports: Balancing Performance and Health Implications-a Literature Review | Phillip S Meyer-Glitza Thierry Langer Oliver Wieder | 2023/9 | |
Testing the stability of Neural Network Potentials for free energy calculations | Sara Tkaczyk Johannes Karwounopoulos Andreas Schöller H Lee Woodcock Thierry Langer | 2023/10/26 | |
Using Neural Network Potentials to efficiently calculate indirect free energy estimates | Sara Tkaczyk Johannes Karwounopoulos Andreas Schöller H Lee Woodcock Thierry Langer | 2023/5/2 | |
Synthesis, analysis of molecular and crystal structures, estimation of intermolecular interactions and biological properties of 1-benzyl-6-fluoro-3-[5-(4-methylcyclohexyl)-1, 2 … | Acta Crystallographica Section E: Crystallographic Communications | Yevhenii Vaksler Halyna V Hryhoriv Vladimir V Ivanov Sergiy M Kovalenko Victoriya A Georgiyants | 2023/2/1 |
Encoding Protein-Ligand Interactions: Binding Affinity Prediction with Multigraph-based Modeling and Graph Convolutional Network | Nedra Mekni Hosein Fooladi Ugo Perricone Thierry Langer | 2023/12/18 | |
Next Generation Pharmacophore Modeling: Tools and Applications | 11emes Journées de la Société Française de Chémoinformatique | Thierry Langer | 2023/10/5 |
High-quality conformer generation with conforge: Algorithm and performance assessment | Journal of Chemical Information and Modeling | Thomas Seidel Christian Permann Oliver Wieder Stefan M Kohlbacher Thierry Langer | 2023/8/25 |
A new set of KNIME nodes implementing the QPhAR algorithm | Molecular Informatics | Stefan M Kohlbacher Gökhan Ibis Christian Permann Sharon Bryant Thierry Langer | 2023/5 |
Base-mediated homologative rearrangement of nitrogen–oxygen bonds of N-methyl-N-oxyamides | Chemical Science | Monika Malik Raffaele Senatore Thierry Langer Wolfgang Holzer Vittorio Pace | 2023 |
Design, synthesis and preclinical evaluation of muscarine receptor antagonists via a scaffold-hopping approach | European Journal of Medicinal Chemistry | Marlon Millard Jonas Kilian Marius Ozenil Mariella Mogeritsch Verena Schwingenschlögl-Maisetschläger | 2023/12/15 |
Co-Authors
