Publications

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

Karpina VR, Kovalenko SS, Kovalenko SM, Zaremba OV, Silin OV, Langer T. The synthesis and biological assessment of [[1,2,4]triazolo[4,3-a]pyridine-3-yl]acetamides with an 1,2,4-oxadiazol cycle in positions 6, 7 and 8. Žurnal orhaničnoï ta farmacevtyčnoï chimiï. 2019;17(1):28-35. doi: 10.24959/ophcj.19.965

Langer T, Kubin A, Furtmüller PG, Schuster D, Zederbauer M. Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry. 2018 Oct 4;33(1):1529-1536. doi: 10.1080/14756366.2018.1512598

Touqeer S, Castoldi L, Langer T, Holzer W, Pace V. Homologation of halostannanes with carbenoids: a convenient and straightforward one-step access to α-functionalized organotin reagents. Chemical Communications. 2018 Sept 6;54(72):10112-10115. doi: 10.1039/c8cc04786c

Schuetz DA, Seidel T, Garon A, Martini R, Körbel M, Ecker GF et al. GRAIL: GRids of phArmacophore Interaction fieLds. Journal of Chemical Theory and Computation. 2018 Sept;14(9):4958–4970. Epub 2018 Aug 3. doi: 10.1021/acs.jctc.8b00495

Langer T, Spreitzer H, Ditfurth T, Stemer G, Atkinson J. Pharmacy Practice and Education in Austria. Pharmacy. 2018 Sept;6(3):55. doi: 10.3390/pharmacy6030055

Siebert DCB, Wieder M, Schlener L, Scholze P, Boresch S , Langer T et al. SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. Journal of Chemical Information and Modeling. 2018 Aug 27;58(8):1682-1696. doi: 10.1021/acs.jcim.8b00199

Kirchweger B, Müller Kratz J, Ladurner A, Grienke U , Langer T , Dirsch V et al. In silico workflow for the discovery of natural products activating the G protein-coupled bile acid receptor 1. Frontiers in Chemistry. 2018 Jul 2;6:242. doi: 10.3389/fchem.2018.00242

Poli G, Seidel T , Langer T. Conformational sampling of small molecules with iCon: Performance assessment in comparison with OMEGA. Frontiers in Chemistry. 2018 Jun 19;6:229. doi: 10.3389/fchem.2018.00229

Kristofova M, Aher YD, Ilic M, Radoman B, Kalaba P, Dragacevic V et al. A daily single dose of a novel modafinil analogue CE-123 improves memory acquisition and memory retrieval. Behavioural Brain Research. 2018 May 2;343:83-94. doi: 10.1016/j.bbr.2018.01.032

Ortuso F, Bagetta D, Maruca A, Talarico C, Bolognesi ML, Haider N et al. The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and Compound-Repurposing. Frontiers in Chemistry. 2018 Apr 19;6:130. doi: 10.3389/fchem.2018.00130

Poli G, Lapillo M, Granchi C, Caciolla J, Mouawad N, Caligiuri I et al. Binding investigation and preliminary optimisation of the 3-amino-1,2,4-triazin-5(2H)-one core for the development of new Fyn inhibitors. Journal of Enzyme Inhibition and Medicinal Chemistry. 2018 Jan 1;33(1):956-961. doi: 10.1080/14756366.2018.1469017

Seidel T, Wolber G, S.murgueitio M. Pharmacophore Perception and Applications. In Applied Chemoinformatics: Achievements and Future Opportunities. Wiley. 2018. p. 259-282 doi: 10.1002/9783527806539.ch6f

Langer T. Adventures in Computer-Aided Molecular Design. 2018.

Langer T. "Dynamic Pharmacophores: A New Way to Enhance Virtual Screening Efficacy in Early Drug Discovery". 2018.

Langer T. Generation of Structure-based Pharmacophore Models in Protein Binding Sites Obtained from Molecular Dynamics Sumulations. 2018.