Publications
Showing entries 1 - 20 out of 233
2025
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
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 Jan 20;15(1):2462. doi: 10.1038/s41598-025-86450-9
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