Publications

Showing entries 81 - 100 out of 231

2020

Montanari F, Knasmüller B, Kohlbacher S, Hillisch C, Baierová C, Grandits M et al. Vienna LiverTox Workspace-A Set of Machine Learning Models for Prediction of Interactions Profiles of Small Molecules With Transporters Relevant for Regulatory Agencies. Frontiers in Chemistry. 2020 Jan 1;7:899. doi: 10.3389/fchem.2019.00899
Ivachtchenko AV, Kovalenko SM, Kravchenko DV, Mitkin OD, Ivanov VV, Langer T. Crystal structure, Hirshfeld analysis and a molecular docking study of a new inhibitor of the Hepatitis B virus (HBV): ethyl 5-methyl-1,1-dioxo- 2-{[5-(pentan-3-yl)-1,2,4-oxadiazol-3-yl]methyl}- 2H-1,2,6-thiadiazine-4-carboxylate. Acta Crystallographica. Section E: Crystallographic Communications. 2020 Jan;76(1):12-17. Epub 2019 Nov 27. doi: 10.1107/S2056989019015986
Evseeva LV, Ivanov VV, Karpina VR, Kovalenko SS, Kuznetsov IE, Langer T et al. The virtual screening application for searching potential antiviral agents to treat COVID-19 disease. Žurnal orhaničnoï ta farmacevtyčnoï chimiï. 2020. doi: 10.24959/ophcj.20.200019

2019

Ivachtchenko AV, Mitkin OD, Kravchenko DV, Kovalenko SM, Shishkina SV, Bunyatyan ND et al. Synthesis, Single Crystal X-Ray Analysis, Prediction and Study of Pharmacological Activity of 4-(1H-Benzo[d]imidazol-2-yl)-1-Phenyl-1H-1,2,3-triazol-5-Amine and Its Solvates. Crystals - Open Access Crystallography Journal. 2019 Dec 5;9(12):644. doi: 10.3390/cryst9120644
Ivachtchenko AV, Mitkin OD, Kravchenko DV, Kovalenko SM, Shishkina SV, Bunyatyan ND et al. Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking study of novel inhibitor of hepatitis B: methyl 4-fluoro-3-(morpholinosulfonyl)benzo[b]thiophene-2-carboxylate. Heliyon. 2019 Nov;5(11):e02738. doi: 10.1016/j.heliyon.2019.e02738
Stadler M, Monticelli S, Seidel T, Luger D, Salzer I, Boehm S et al. Design, Synthesis, and Pharmacological Evaluation of Novel β2/3 Subunit-Selective γ-Aminobutyric Acid Type A (GABA A ) Receptor Modulators. Journal of Medicinal Chemistry. 2019 Oct 1;62(1):317-341. doi: 10.1021/acs.jmedchem.8b00859
Bauer L, Manganaro R, Zonsics B, Strating JRPM, El Kazzi P, Lorenzo Lopez M et al. Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner. ACS infectious diseases. 2019 Sept 13;5(9):1609-1623. doi: 10.1021/acsinfecdis.9b00179
Bryant SD, Langer T, Martini R, Ramilo-Gomes F, Guedes RC, Marques MM. Structure and ligand-based design of promising small molecule EZH2 inhibitors. American Chemical Society. Abstracts of Papers (at the National Meeting). 2019 Aug 25;258.
ivashchenko AV, Mitkin OD, Kravchenko DV, Kuznetsova IV, Kovalenko SM, Bunyatyan ND et al. Synthesis, X-ray Crystal Structure, Hirshfeld Surface Analysis, and Molecular Docking Study of Novel Hepatitis B (HBV) Inhibitor: 8-Fluoro-5-(4-fluorobenzyl)-3-(2-methoxybenzyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one. Molecular Crystals and Liquid Crystals. 2019 Aug;9(8):379. 379. doi: 10.3390/cryst9080379
Rotolo RA, Dragacevic V, Kalaba P, Urban E, Zehl M, Roller A et al. The Novel Atypical Dopamine Uptake Inhibitor (S)-CE-123 Partially Reverses the Effort-Related Effects of the Dopamine Depleting Agent Tetrabenazine and Increases Progressive Ratio Responding. Frontiers in Pharmacology. 2019 Jun 28;10:682. doi: 10.3389/fphar.2019.00682
Chen X, Garon A, Wieder M, Houtman MJC, Zangerl-Plessl EM, Langer T et al. Computational identification of novel Kir6 channel inhibitors. Frontiers in Pharmacology. 2019 May;10:549. doi: 10.3389/fphar.2019.00549
Monticelli S, Holzer W, Langer T, Roller A, Olofsson B, Pace V. Sustainable Asymmetric Organolithium Chemistry: Enantio- and Chemoselective Acylations through Recycling of Solvent, Sparteine, and Weinreb "Amine". ChemSusChem. 2019 Mar 21;12(6):1147-1154. doi: 10.1002/cssc.201802815
Monticelli S, Urban E, Langer T, Holzer W, Pace V. A Straightforward Homologation of Carbon Dioxide with Magnesium Carbenoids en Route to α-Halocarboxylic Acids. Advanced Synthesis & Catalysis. 2019 Mar 5;361(5):1001-1006. doi: 10.1002/adsc.201801614
Ielo L, Touqeer S, Roller A, Langer T, Holzer W, Pace V. Telescoped, Divergent, Chemoselective C1 and C1-C1 Homologation of Imine Surrogates: Access to Quaternary Chloro- and Halomethyl-Trifluoromethyl Aziridines. Angewandte Chemie (International Edition). 2019 Feb 18;58(8):2479-2484. doi: 10.1002/anie.201812525
Monticelli S, Colella M, Pillari V, Tota A, Langer T, Holzer W et al. Modular and Chemoselective Strategy for the Direct Access to α-Fluoroepoxides and Aziridines via the Addition of Fluoroiodomethyllithium to Carbonyl-Like Compounds. Organic Letters. 2019 Jan 18;21(2):584-588. doi: 10.1021/acs.orglett.8b04001
Singh N, Scalise M, Galluccio M, Wieder M, Seidel T, Langer T et al. Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods. International Journal of Molecular Sciences. 2019 Jan;20(1):27. doi: 10.3390/ijms20010027
Kainrad T, Hunold S, Seidel T, Langer T. LigandScout Remote: A new User-Friendly Interface for HPC and Cloud Resources. Journal of Chemical Information and Modeling. 2019 Jan;59(1):31-37. doi: 10.1021/acs.jcim.8b00716
Muchtaridi M, Yusuf M, Syahidah HN, Subarnas A, Zamri A, Bryant S et al. Cytotoxicity Of Chalcone Of Eugenia aquea Burm F. Leaves Against T47D Breast Cancer Cell Lines And Its Prediction As An Estrogen Receptor Antagonist Based On Pharmacophore-Molecular Dynamics Simulation. Advances and Applications in Bioinformatics and Chemistry. 2019;12:33-43. doi: 10.2147/AABC.S217205
Langer T. Pharmacophore Modeling: How to Enhance Virtual Screening Efficacy in Early Drug Discovery. 2019.
Seidel T, Schuetz DA, Garon A, Langer T. The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design. In Progress in the Chemistry of Organic Natural Products. Springer Science and Business Media Deutschland GmbH. 2019. p. 99-141. (Progress in the Chemistry of Organic Natural Products, Vol. 110). doi: 10.1007/978-3-030-14632-0_4
Showing entries 81 - 100 out of 231