Publications
Showing entries 21 - 40 out of 221
2023
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
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;42(5):e2200245. doi: 10.1002/minf.202200245
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
Sanachai K, Mahalapbutr P, Hengphasatporn K, Shigeta Y, Seetaha S, Tabtimmai L et al. Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases. ACS Omega. 2022 Sep 20;7(37):33548-33559. doi: 10.1021/acsomega.2c04535
Bryant SD, Ibis G, Seidel T, Kohlbacher S, Heider J, Ernst M et al. The NeuroDeRisk toolbox: DeRisking chemical structures for neurotoxic adverse outcomes. Toxicology Letters. 2022 Sep 1;368(Suppl.1):S82-S82. doi: 10.1016/j.toxlet.2022.07.239
Kohlbacher SM, Schmid M, Seidel T, Langer T. Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation. Pharmaceuticals. 2022 Sep;15(9):1122. doi: 10.3390/ph15091122
Kirchweger B, Wasilewicz A, Fischhuber K, Tahir A, Chen Y, Heiss EH et al. In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature. Planta Medica. 2022 Aug;88(9-10):794-804. doi: 10.1055/a-1797-3030
Kouhnavardi S, Ecevitoglu A, Dragacevic V, Sanna F, Arias-Sandoval E, Kalaba P et al. A Novel and Selective Dopamine Transporter Inhibitor, (S)-MK-26, Promotes Hippocampal Synaptic Plasticity and Restores Effort-Related Motivational Dysfunctions. Biomolecules. 2022 Jul;12(7):881. doi: 10.3390/biom12070881
Bampali K, Koniuszewski F, Silva LL, Rehman S, Vogel FD, Seidel T et al. Tricyclic antipsychotics and antidepressants can inhibit α5-containing GABAA receptors by two distinct mechanisms. British Journal of Pharmacology. 2022 Jul;179(14):3675-3692. doi: 10.1111/bph.15807
Sanachai K, Somboon T, Wilasluck P, Deetanya P, Wolschann P, Langer T et al. Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening. PLoS ONE. 2022 Jun 30;17(6):e0269563. doi: 10.1371/journal.pone.0269563
Mayr F, Wieder M, Wieder O, Langer T. Improving Small Molecule pK a Prediction Using Transfer Learning With Graph Neural Networks. Frontiers in Chemistry. 2022 May 26;10:866585. doi: 10.1101/2022.01.20.476787, 10.3389/fchem.2022.866585
Seidel T, Permann C, Wieder O, Kohlbacher SM, Langer T. High-Quality Conformer Generation with CDPKit/CONFORT: Algorithm and Performance Assessment. 2022 May 13. doi: 10.21203/rs.3.rs-1597257/v1
Koniuszewski F, Vogel FD, Bampali K, Fabjan J, Seidel T, Scholze P et al. Molecular Mingling: Multimodal Predictions of Ligand Promiscuity in Pentameric Ligand-Gated Ion Channels. Frontiers in Molecular Biosciences. 2022 May 9;9:860246. doi: 10.3389/fmolb.2022.860246
Kilian J, Millard M, Ozenil M, Krause D, Ghaderi K, Holzer W et al. Synthesis, Biological Evaluation, and Docking Studies of Antagonistic Hydroxylated Arecaidine Esters Targeting mAChRs. Molecules. 2022 May;27(10):3173. doi: 10.3390/molecules27103173
Kilian J, Ozenil M, Millard M, Fürtös D, Maisetschläger V, Holzer W et al. Design, Synthesis, and Biological Evaluation of 4,4’-Difluorobenzhydrol Carbamates as Selective M1 Antagonists. Pharmaceuticals. 2022 Feb;15(2):248. doi: 10.3390/ph15020248