Publications
Showing entries 21 - 40 out of 231
2023
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
Kalaba P, Pacher K, Neill PJ, Dragacevic V, Zehl M, Wackerlig J et al. Chirality Matters: Fine-Tuning of Novel Monoamine Reuptake Inhibitors Selectivity through Manipulation of Stereochemistry. Biomolecules. 2023 Sept;13(9):1415. doi: 10.3390/biom13091415
Malik M, Senatore R, Langer T, Holzer W, Pace V. Base-mediated homologative rearrangement of nitrogen-oxygen bonds of N-methyl-N-oxyamides. Chemical Science. 2023 Aug 29;14(37):10140-10146. doi: 10.1039/d3sc03216g
Pojtanadithee P, Hengphasatporn K, Suroengrit A, Boonyasuppayakorn S, Wilasluck P, Deetanya P et al. Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches. Journal of Chemical Information and Modeling. 2023 Aug 28;63:5244-5258. doi: 10.1021/acs.jcim.3c00663
Langer T. Next Generation Pharmacophore Modeling for Advanced Molecular Design and Risk Assessment. 2023.
Kohlbacher SM, Ibis G, Permann C, Bryant S, Langer T, Seidel T. A new set of KNIME nodes implementing the QPhAR algorithm. Molecular Informatics. 2023 May;42(5):2200245. Epub 2023 Mar 5. doi: 10.1002/minf.202200245
Lubec J, Hussein AM, Kalaba P, Feyissa DD, Arias-Sandoval E, Cybulska-Klosowicz A et al. Low-Affinity/High-Selectivity Dopamine Transport Inhibition Sufficient to Rescue Cognitive Functions in the Aging Rat. Biomolecules. 2023 Mar 3;13(3):467. doi: 10.3390/biom13030467
Vaksler Y, Hryhoriv HV, Ivanov VV, Kovalenko SM, Georgiyants VA, Langer T. Synthesis, analysis of molecular and crystal structures, estimation of intermolecular interactions and biological properties of 1-benzyl-6-fluoro-3-[5-(4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-7-(piperidin-1-yl)quinolin-4-one. Acta Crystallographica Section E: Crystallographic Communications. 2023 Feb 21;79(3):192-200. doi: 10.1107/S2056989023001305
Langer T. Pharmacophore Modeling: Approaches for Advanced Molecular Design and Profiling of Compounds. 2023.
Heider J, Kilian J, Garifulina A, Hering S, Langer T, Seidel T. Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening. Journal of Chemical Information and Modeling. 2023 Jan 9;63(1):101-110. doi: 10.1021/acs.jcim.2c00814
Koniuszewski F, Vogel FD, Dajić I, Seidel T, Kunze M, Willeit M et al. Navigating the complex landscape of benzodiazepine- and Z-drug diversity: insights from comprehensive FDA adverse event reporting system analysis and beyond. Frontiers in Psychiatry. 2023;14:1188101. doi: 10.3389/fpsyt.2023.1188101
2022
Simeone X, Ernst M, Seidel T, Heider J, Enz D, Monticelli S et al. Novel alpha6 preferring GABA-A receptor ligands based on loreclezole. European Journal of Medicinal Chemistry. 2022 Dec 15;244:114780. doi: 10.1016/j.ejmech.2022.114780
Ielo L, Patamia V, Citarella A, Efferth T, Shahhamzehei N, Schirmeister T et al. Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines. International Journal of Molecular Sciences. 2022 Oct;23(20):12363. doi: 10.3390/ijms232012363