Publications
Showing entries 61 - 80 out of 240
2022
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
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: 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: 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: 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: 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: 10.3390/ijms22020534
2020
Garon A, Wieder O, Bareis K, Seidel T, Ibis G, Bryant S et al. Hierarchical Graph Representation of Pharmacophore Models. Frontiers in Molecular Biosciences. 2020 Dec 14;7:599059. doi: 10.3389/fmolb.2020.599059, 10.3389/fmolb.2020.599059
Wieder O, Kohlbacher S, Kuenemann M, Garon A, Ducrot P, Seidel T et al. A compact review of molecular property prediction with graph neural networks. Drug Discovery Today: Technologies. 2020 Dec;37:1-12. doi: 10.1016/j.ddtec.2020.11.009
Seidel T, Wieder O, Garon A, Langer T. Applications of the Pharmacophore Concept in Natural Product inspired Drug Design. Molecular Informatics. 2020 Nov 1;39(11):2000059. doi: 10.1002/minf.202000059
Miele M, Citarella A, Langer T, Urban E, Zehl M, Holzer W et al. Chemoselective Homologation-Deoxygenation Strategy Enabling the Direct Conversion of Carbonyls into (n+1)-Halomethyl-Alkanes. Organic Letters. 2020 Oct 2;22(19):7629-7634. doi: 10.1021/acs.orglett.0c02831
Battisti V, Wieder O, Garon A, Seidel T, Urban E, Langer T. A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS-CoV-2. Molecular Informatics. 2020 Oct;39(10):2000090. doi: 10.1002/minf.202000090
Showing entries 61 - 80 out of 240