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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

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

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Bampali K, Koniuszewski F, Silva LL, Rehman S, Vogel FD, Seidel T et al. Tricyclic antipsychotics and antidepressants can inhibit α5-containing GABA_A 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

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

Pranweerapaiboon K, Garon A, Seidel T, Janta S, Plubrukarn A, Chaithirayanon K et al. In vitro and in silico studies of holothurin A on androgen receptor in prostate cancer. Journal of biomolecular structure & dynamics. 2022;40(23):12674-12682. Epub 2021 Sep 13. doi: 10.1080/07391102.2021.1975562

Gyertyan I, Lubec J, Ernyey AJ, Gerner C, Kassai F, Kalaba P et al. Cognitive profiling and proteomic analysis of the modafinil analogue S-CE-123 in experienced aged rats. Scientific Reports. 2021 Dec 14;11(1):23962. 23962. doi: 10.1038/s41598-021-03372-y