Publications

Showing entries 41 - 60 out of 231

2022

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 Sept 20;7(37):33548-33559. doi: 10.1021/acsomega.2c04535
Bryant SD, Seidel T, Heider J, Langer T, Ernst M, Kohlbacher SM et al. The NeuroDeRisk toolbox: DeRisking chemical structures for neurotoxic adverse outcomes. Toxicology Letters. 2022 Sept 1;368(Suppl.1):S82-S82. doi: 10.1016/j.toxlet.2022.07.239, 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 Sept;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
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
Mayr F, Wieder M, Wieder O, Langer T. Improving Small Molecule pKa Prediction Using Transfer Learning With Graph Neural Networks. Frontiers in Chemistry. 2022 May 1;10:866585. doi: 10.1101/2022.01.20.476787, 10.3389/fchem.2022.866585, 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
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 Sept 13. doi: 10.1080/07391102.2021.1975562

2021

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
Permann C, Seidel T, Langer T. Greedy 3-point search (G3ps)—a novel algorithm for pharmacophore alignment. Molecules. 2021 Nov 27;26(23):7201. doi: 10.3390/molecules26237201
Bryant S, Langer T. Successful Drug Discovery, Volume 5. Edited by János Fischer, Christian Klein, and Wayne E. Childers. ChemMedChem. 2021 Nov 16;17(9). doi: 10.1002/cmdc.202100705
Senatore R, Malik M, Langer T, Holzer W, Pace V. Consecutive and Selective Double Methylene Insertion of Lithium Carbenoids to Isothiocyanates: A Direct Assembly of Four-Membered Sulfur-Containing Cycles. Angewandte Chemie - International Edition. 2021 Nov 15;60(47):24854-24858. doi: 10.1002/anie.202110641
Wieder O, Kuenemann M, Wieder M, Seidel T, Meyer C, Bryant SD et al. Improved lipophilicity and aqueous solubility prediction with composite graph neural networks. Molecules. 2021 Oct 1;26(20):6185. doi: 10.3390/molecules26206185
Kohlbacher SM, Langer T, Seidel T. QPHAR: quantitative pharmacophore activity relationship: method and validation. Journal of Cheminformatics. 2021 Aug 9;13(1):57. doi: 10.1186/s13321-021-00537-9
Battisti V, Urban E, Langer T. Antivirals against the Chikungunya Virus. Viruses. 2021 Jul 5;13(7):1307. doi: 10.3390/v13071307
Showing entries 41 - 60 out of 231