Publications


2022


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

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

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

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

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

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

Karpina VR, Kovalenko SS, Kovalenko SM, Drushlyak OG, Bunyatyan ND, Georgiyants VA et al. A novel series of [1,2,4]triazolo[4,3-a]pyridine sulfonamides as potential antimalarial agents: In silico studies, synthesis and in vitro evaluation. Molecules. 2020 Oct;25(19):4485. doi: 10.3390/molecules25194485

Kovalenko SM, Drushlyak OG, Shishkina SV, Konovalova IS, Mariutsa IO, Bunyatyan ND et al. Methylation of Methyl 4-Hydroxy-2-thioxo-1,2-dihydroquinoline-3-carboxylate: Synthetic, Crystallographic, and Molecular Docking Studies. Molecules (Basel, Switzerland). 2020 Sep 16;25(18):4238. doi: 10.3390/molecules25184238