Publications
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 Sep 20;7(37):33548-33559. doi.org/10.1021/acsomega.2c0453533548ACS
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.org/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.org/10.3390/biom12070881
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.org/10.21203/rs.3.rs-1597257/v1
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.org/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.org/10.3390/ph15020248
Mayr F, Wieder M, Wieder O, Langer T. Improving Small Molecule pKa Prediction Using Transfer Learning with Graph Neural Networks. bioRxiv. 2022 Jan 21. doi.org/10.1101/2022.01.20.476787
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.org/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.org/10.3390/molecules26237201
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.org/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.org/10.3390/molecules26206185
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. 2021 Sep 13. doi.org/10.1080/07391102.2021.1975562
Kohlbacher SM, Langer T, Seidel T. QPHAR: quantitative pharmacophore activity relationship: method and validation. Journal of Cheminformatics. 2021 Aug 9;13(1). 57. doi.org/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.org/10.3390/v13071307
Lubec J, Kalaba P, Hussein AM, Feyissa DD, Kotob MH, Mahmmoud RR et al. Reinstatement of synaptic plasticity in the aging brain through specific dopamine transporter inhibition. Molecular Psychiatry. 2021 Jul;26(12):7076-7090. doi.org/10.1038/s41380-021-01214-x
Kovacikova K, González MG, Jones R, Reguera J, Gigante A, Pérez-Pérez MJ et al. Structural insights into the mechanisms of action of functionally distinct classes of Chikungunya virus nonstructural protein 1 inhibitors. Antimicrobial Agents and Chemotherapy. 2021 Jul;65(7). e02566-20. doi.org/10.1128/AAC.02566-20
Mekni N, Coronnello C, Langer T, De Rosa M, Perricone U. Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors. International Journal of Molecular Sciences. 2021 Jul;22(14). 7714. doi.org/10.3390/ijms22147714
Ozenil M, Aronow J, Millard M, Langer T, Wadsak W, Hacker M et al. Update on PET Tracer Development for Muscarinic Acetylcholine Receptors. Pharmaceuticals. 2021 Jun 2;14(6). 530. doi.org/10.3390/ph14060530
Vittorio S, Seidel T, Garon A, Gitto R, Langer T, De Luca L. In Silico Identification of Potential Druggable Binding Sites on CIN85 SH3 Domain. International Journal of Molecular Sciences. 2021 Jan;22(2):1-14. 534. doi.org/10.3390/ijms22020534