Einzelansicht Langer

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Univ.-Prof. Mag. Dr. Thierry Langer

T: +43-1-4277-55103

thierry.langer@univie.ac.at

https://cheminfo.univie.ac.at/people/principal-investigator/thierry-langer/

Division of Pharmaceutical Chemistry
Cheminformatics Research Group
Room 2D306

Summer term 2026

301817 UE MPM 6 - Practical Course: Pharmacoinformatics and structure-based drug design

321029 VO Pharmazeutische Chemie 2 - B15

322005 VO (Bio)pharmazeutika mit Wirkung auf das Herz-Kreislauf System - M4

322006 VO (Bio)pharmazeutika mit Wirkung auf das Nervensystem - M5

322026 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323001 VU Introduction to Drug Discovery and Preclinical Drug Development - MPS1

323002 UE Introduction to Experimental Methods in Drug Discovery and Preclinical Drug Development - MPS1

323008 SE Case Studies in Drug Discovery and Preclinical Drug Development - MPS7 - (2 Courses)

323101 VU Pharmacoinformatics - MPS5

950279 VO VO Pharmazeutische Chemie einschließlich Arzneimittelanalyse

Winter term 2025

262005 VO Introduction to Computational Biology and Drug Discovery

321001 VO Steop Einführung in die pharmazeutischen Wissenschaften - B1

321028 VO Pharmazeutische Chemie 1 - B15

322001 VO (Bio)pharma. mit Wirkung auf metabol. Störungen & eingeschr. Organ- und Systemfunktionen - M1

322002 VO Antiinfektiva, Antineoplastika und (Bio)pharmazeutika mit Wirkung auf das Immunsystem - M2

322026 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323001 VU Introduction to Drug Discovery and Preclinical Drug Development - MPS1

323002 UE Introduction to Experimental Methods in Drug Discovery and Preclinical Drug Development - MPS1

323003 VO Basics of Drug Discovery - MPS2

323004 VO Drug Discovery - MPS3

Summer term 2025

251393 VO Pharmazeutische Chemie (synthetische und semisynthetische Arzneistoffe) (VO)

301817 UE MPM 6 - Practical Course: Pharmacoinformatics and structure-based drug design

321029 VO Pharmazeutische Chemie 2 - B15

322005 VO (Bio)pharmazeutika mit Wirkung auf das Herz-Kreislauf System - M4

322006 VO (Bio)pharmazeutika mit Wirkung auf das Nervensystem - M5

322026 VU Ausgewählte Kapitel aus der pharmazeutisch-chemischen Forschung - M13

323001 VU Introduction to Drug Discovery and Preclinical Drug Development - MPS1

323002 UE Introduction to Experimental Methods in Drug Discovery and Preclinical Drug Development - MPS1

323008 SE Case Studies in Drug Discovery and Preclinical Drug Development - MPS7 - (2 Courses)

323101 VU Pharmacoinformatics - MPS5

Fellinger C, Sappl M, Szabadi A, Merget B, Schleifer KJ, Langer T. AutoPocket2CREST: Automating Binding Pocket Extraction for the CREST Conformer Generation Pipeline. Journal of Chemical Information and Modeling. 2026 Mar 23.

Mattelaer CA, Fino R, Permann C , Langer T, Jacoby E, Harvey JN. Application of Semiempirical Quantum Mechanical Methods To Accurately Estimate Ligand-Binding Structure in Biological Systems: Protein Kinase Case Study. Journal of Chemical Information and Modeling. 2026 Jan 26;66(2):1231-1240. doi: 10.1021/acs.jcim.5c02274

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

Fassi EMA, Mekni N, Albani M, Maehrlein S, Weldert AC, Schirmeister T et al. Support Vector Machine Identification of Small Molecule Binders to an Understudied Allosteric Site of SARS-CoV-2 Mpro for Next-Generation PROTAC-Based Therapeutics. Archiv der Pharmazie. 2025 Dec;358(12):e70169. doi: 10.1002/ardp.70169

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. 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;65(5):2456-2475. doi: 10.1021/acs.jcim.4c01902

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

Binding Affinity Estimation using GRADE

Fellinger, C. (Speaker), Seidel, T. (Contributor), Merget, B. (Contributor), Schröder, C. (Contributor), Schleifer, K.-J. (Contributor) & Langer, T. (Contributor)

14 Sept 2025

Activity: Talks and presentations › Talk or oral contribution › Science to Science

GRADE-ing Protein-Ligand Interactions

Fellinger, C. (Speaker), Seidel, T. (Contributor), Merget, B. (Contributor), Schröder, C. (Contributor), Schleifer, K.-J. (Contributor) & Langer, T. (Contributor)

19 Jun 2025

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Binding affinity estimation using GRADE

Fellinger, C. (Speaker), Seidel, T. (Contributor), Merget, B. (Contributor), Schröder, C. (Contributor), Schleifer, K.-J. (Contributor) & Langer, T. (Contributor)

23 Mar 2025

Activity: Talks and presentations › Talk or oral contribution › Science to Science