Publications
Showing entries 1 - 20 out of 240
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
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 Sept 26;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.
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
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
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