Univ.-Prof. Mag. Dr. Thierry Langer
Thierry Langer holds an MSc degree in Pharmacy (1988) and a PhD in Pharmaceutical Chemistry (1991) from University of Vienna. He began his academic career at Leopold-Franzens-University of Innsbruck in 1992 after completing a post doctoral fellowship at the Université Louis Pasteur, Strasbourg, France with Prof. C.-G. Wermuth. In 1997, he was appointed Associate Professor of Pharmaceutical Chemistry at University of Innsbruck. In 2003, with colleagues, he founded the company Inte:Ligand GmbH which develops scientific software for computer aided molecular design, and served as the CEO until 2008. Then he was appointed CEO of Prestwick Chemical, Inc., a world renown contract research organization specialized in medicinal chemistry services, located in Strasbourg, France. Under his leadership, several drug discovery programs in different research target sectors successfully progressed into pre-clinical and clinical development. In 2013, he was nominated full professor for medicinal chemistry at University of Vienna, where he currently heads the Department of Pharmaceutical Chemistry at the Faculty of Life Sciences.
Contact
E-Mail: thierry.langer@univie.ac.at
Tel: +43-1-4277-55103
Room: 2D 306
Publications: u:cris
Showing entries 1 - 20 out of 233
Tkaczyk S, Langer T, Wieder M, Rizzi A, Boresch S. Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23. Journal of Chemical Theory and Computation. 2025 Dec. Epub 2025 Dec. doi: 10.1021/acs.jctc.5c01774
Stock V, Hofer R, Lochmann F, Spanke V, Liedl KR, Troppmair J et al. Tolterodine is a novel candidate for assessing CYP3A4 activity through metabolic volatiles to predict drug responses. Scientific Reports. 2025 Dec;15(1):2462. 2462. doi: 10.1038/s41598-025-86450-9
Perisic Böhm M, Kalaba P, Gormal RS, Zupančič M, Wolf A, Juračić M et al. Fluorescent Peptide Tracers for Simultaneous Oxytocin Receptor Activation and Visualization. Angewandte Chemie (International ed. in English). 2025 Nov 10;64(46):e202515180. e202515180. Epub 2025 Sept 26. doi: 10.1002/anie.202515180
Stock V, Hofer R, Liedl KR, Troppmair J, Langer T, Gstach H et al. Towards the Use of Metabolic Volatiles in Breath for Determining Drug Response: Gstachamine as an Unlabeled Substrate to Measure CYP3A4 Activity. ChemMedChem. 2025 Sept 25;20(18):e202500492. doi: 10.1002/cmdc.202500492
Lombardo L, Battisti V, Langer T, Gitto R, De Luca L. Prediction of Activity and Selectivity Profiles of Sigma Receptor Ligands Using Machine Learning Approaches. Journal of Chemical Information and Modeling. 2025 Sept 22;65(18):9697-9712. Epub 2025 Sept 1. doi: 10.1021/acs.jcim.5c01091
Doijen J, Xie J, Marsili S, Bains T, Mann MK, Abeywickrema P et al. A New Fragment-Based Pharmacophore Virtual Screening Workflow Identifies Potent Inhibitors of SARS-CoV-2 NSP13 Helicase. Journal of Computational Chemistry. 2025 Sept 5;46(23):e70201. doi: 10.1002/jcc.70201
Stock V, Hofer R, Spanke VA, Liedl KR, Troppmair J, Langer T et al. Diisopromine as a non-labelled CYP3A4 substrate: Implications for breath test development. Bioorganic Chemistry. 2025 Aug;163:108772. doi: 10.1016/j.bioorg.2025.108772
Darai N, Pojtanadithee P, Sanachai K, Langer T, Wolschann P, Rungrotmongkol T. Targeting SARS-CoV-2 main protease: a pharmacophore and molecular modeling approach. Journal of Molecular Modeling. 2025 Aug;31(8):222. doi: 10.1007/s00894-025-06441-5
Tillmanns J, Battisti V, Kicuntod J, Hahn F, Obergfäll D, Geiger P et al. The conserved core nuclear egress complex (NEC) as an antiherpesviral drug target: Pharmacophore-based identification of NEC-specific inhibitors. Antiviral Research. 2025 Jul;239:106168. doi: 10.1016/j.antiviral.2025.106168
Fellinger C, Seidel T, Merget B, Schleifer KJ, Langer T. GRADE and X-GRADE: Unveiling Novel Protein–Ligand Interaction Fingerprints Based on GRAIL Scores. Journal of Chemical Information and Modeling. 2025 Feb 20.
Rungrotmongkol T, Sripattarphan A, Sanachai K, Chavasiri W, Wolschann P, Langer T et al. Pharmacophore-guided identification of flavonoid compounds as potential inhibitors for 3C protease of enterovirus A71 and coxsackievirus A16. ScienceAsia. 2025 Feb;51(1):2025018. doi: 10.2306/scienceasia1513-1874.2025.018
Rose D, Wieder O, Seidel T, Langer T. PharmacoMatch: Efficient 3D Pharmacophore Screening via Neural Subgraph Matching. In The Thirteenth International Conference on Learning Representations. 2025
Picha AK, Tkaczyk S, Langer T, Wieder M, Boresch S. Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials. Journal of Physical Chemistry Letters. 2025;16:12080-12086. doi: 10.1021/acs.jpclett.5c02980
Stellnberger SL, Harvey R, Schwingenschlögl-Maisetschläger V, Langer T, Hacker M, Vraka C et al. Investigating experimental vs. Predicted pKa values for PET radiotracer. European Journal of Pharmaceutics and Biopharmaceutics. 2024 Oct;203:114430. 114430. doi: 10.1016/j.ejpb.2024.114430
Rose D, Wieder O, Seidel T, Langer T. PharmacoMatch: Efficient 3D Pharmacophore Screening through Neural Subgraph Matching. 2024 Sept 10.
Karwounopoulos J, Wu Z, Tkaczyk S, Wang S, Baskerville A, Ranasinghe K et al. Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential. Journal of Physical Chemistry B. 2024 Jul 18;128(28):6693-6703. doi: 10.1021/acs.jpcb.4c01417
Kyrychenko A, Bylov I, Geleverya A, Kovalenko SM, Zhuravel I, Fetyukhin V et al. COMPUTER-AIDED RATIONAL DESIGN AND SYNTHESIS OF NEW POTENTIAL ANTIHYPERTENSIVE AGENTS AMONG 1,2,3-TRIAZOLE-CONTAINING NIFEDIPINE ANALOGS. ScienceRise: Pharmaceutical Science. 2024 Jun 30;2024(3):4-12. doi: 10.15587/2519-4852.2024.291626
Lohachova KO, Sviatenko AS, Kyrychenko A, Ivanov VV, Langer T, Kovalenko SM et al. Computer-aided drug design of novel nirmatrelvir analogs inhibiting main protease of Coronavirus SARS-CoV-2. Journal of Applied Pharmaceutical Science. 2024 May;14(5):232-239. doi: 10.7324/JAPS.2024.158114
Tkaczyk S, Karwounopoulos J, Schöller A, Woodcock HL, Langer T, Boresch S et al. Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of Chemical Theory and Computation. 2024 Apr 9;20(7):2719-2728. doi: 10.1021/acs.jctc.3c01274
Battisti V, Moesslacher J, Abdelnabi R, Leyssen P, Rosales Rosas AL, Langendries L et al. 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. 2024 Jan 15;264:116010. Epub 2023. doi: 10.1016/j.ejmech.2023.116010