Publications
Showing entries 1 - 20 out of 235
2025
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
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
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.
Xu Y, Mortensen M, Liebowitz S, Jensen NN, Tian Y, Bavo F et al. Design, Synthesis, and Pharmacological Evaluation of Nonsteroidal Tricyclic Ligands as Modulators of GABAA Receptors. Journal of Medicinal Chemistry. 2025 Feb 13;68(3):3795-3813. Epub 2025 Jan 14. doi: 10.1021/acs.jmedchem.4c02881
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
Kriege NM, Seidel T, Humbeck L, Lessel U. Chemical Similarity and Substructure Searches. In Encyclopedia of Bioinformatics and Computational Biology (Second Edition). 2 ed. Vol. 3. Elsevier. 2025 doi: 10.1016/B978-0-323-95502-7.00048-8
2024
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
Müller V, Ernst M, Baykuchkarova A, Koniuszewski F, Bampali K, Seidel T et al. Probes for the heterogeneity of muscimol binding sites in rat brain. Frontiers in Pharmacology. 2024 Mar 14;15:1368527. doi: 10.3389/fphar.2024.1368527
Chen Y, Seidel T, Jacob RA, Hirte S, Mazzolari A, Pedretti A et al. Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation. Journal of Chemical Information and Modeling. 2024 Jan 22;64(2):348-358. Epub 2024 Jan 3. doi: 10.1021/acs.jcim.3c01588
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
Pojtanadithee P, Isswanich K, Buaban K, Chamni S, Wilasluck P, Deetanya P et al. A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CL
pro inhibitor from an in-house database. Biophysical Chemistry. 2024 Jan;304:107125. Epub 2023 Oct 20. doi: 10.1016/j.bpc.2023.107125
Perez Gonzalez ER, Reck B, Kalaba P, Langer T, Leban J, Lubec G. Process Development and Scale-Up of a Novel Atypical DAT Inhibitor (
S)-CE-123. ACS Omega. 2024;9(11):12976-12983. doi: 10.1021/acsomega.3c09348
2023
Millard M, Kilian J, Ozenil M, Mogeritsch M, Schwingenschlögl-Maisetschläger V, Holzer W et al. Design, synthesis and preclinical evaluation of muscarine receptor antagonists via a scaffold-hopping approach. European Journal of Medicinal Chemistry. 2023 Dec 15;262:115891. doi: 10.1016/j.ejmech.2023.115891