Publications
Showing entries 1 - 20 out of 244
2026
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
2025
Simeone X, Khom S, Doppler AM, Seidel T, Scholze P, Tabakoff B et al. Nezavist (DCUK-OEt) and aminoquinoline analogues interact with the etomidate site and display a complex mode of modulatory action of the GABA A receptor. European Journal of Pharmacology. 2025 Dec 17;1012:178464. Epub 2025 Dec 17. doi: 10.1016/j.ejphar.2025.178464
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. doi: 10.1021/acs.jcim.4c01902
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