Publications

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.

Langer T. In silico Tools for early Phase side effect profiling and off target prediction of potential drug candidates. 2018.

Langer T. MD Derived Feature-based Pharmacophores: A New Way to Enhance Virtual Screening Efficacy in Multitarget Drug Discovery. 2018.

Langer T. Pharmacophores-based Analysis of MD Trajectories: Towards Understanding KD of Protein Ligands. 2018.

Perricone U, Wieder M, Seidel T , Langer T, Padova A. The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study. In Mavromoustakos T, Kellici TF, editors, Rational Drug Design: Methods and Protocols. Vol. 1824. Springer Nature. 2018. p. 317-333. (Methods in Molecular Biology). doi: 10.1007/978-1-4939-8630-9

Muchtaridi M, Syahidah HN, Subarnas A, Yusuf M, Bryant SD , Langer T. Molecular Docking and 3D-Pharmacophore Modeling to Study the Interactions of Chalcone Derivatives with Estrogen Receptor Alpha. Pharmaceuticals. 2017 Dec;10(4):81. doi: 10.3390/ph10040081