Publications
Showing entries 1 - 20 out of 232
2024
Langer T. Next Generation Pharmacophore Modeling: Novel Concepts & Applications for Molecular Design. 2024.
Rose D, Wieder O, Seidel T, Langer T. PharmacoMatch: Efficient 3D Pharmacophore Screening through Neural Subgraph Matching. 2024 Sept 10.
Langer T. Towards Next Generation Pharmacophore Modeling for Compound Profiling: Concepts and Applications. 2024.
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
Langer T. Next Generation Pharmacophore Modeling: Concepts and Applications Strasbourg Summer School in Chemoinformatics, 9th Edition. 2024.
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
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
Bampali K, Koniuszewski F, Vogel FD, Fabjan J, Andronis C, Lekka E et al. GABAA receptor-mediated seizure liabilities: a mixed-methods screening approach. Cell Biology and Toxicology. 2023 Dec;39(6):2793-2819. doi: 10.1007/s10565-023-09803-y
Spreitzer I, Keife J, Strasser T, Kalaba P, Lubec J, Neuhaus W et al. Pharmacokinetics of Novel Dopamine Transporter Inhibitor CE-123 and Modafinil with a Focus on Central Nervous System Distribution. International Journal of Molecular Sciences. 2023 Dec;24(23):16956. doi: 10.3390/ijms242316956
Gehringer M, Pape F, Méndez M, Barbie P, Unzue Lopez A, Lefranc J et al. Back in Person: Frontiers in Medicinal Chemistry 2023. ChemMedChem. 2023 Oct 4;18(19):e202300344. doi: 10.1002/cmdc.202300344
Seidel T, Permann C, Wieder O, Kohlbacher SM, Langer T. High-Quality Conformer Generation with CONFORGE: Algorithm and Performance Assessment. Journal of Chemical Information and Modeling. 2023 Sept 11;63(17):5549-5570. doi: 10.1021/acs.jcim.3c00563