Publications


Showing entries 21 - 40 out of 221

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;42(5):e2200245. doi: 10.1002/minf.202200245

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

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

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

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

Showing entries 21 - 40 out of 221