Publications

Showing entries 101 - 120 out of 222

2018

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
Langer T. Adventures in Computer-Aided Molecular Design. 2018.
Langer T, Poli G, Tuccinardi T, Lapillo M, Grancho C, Caciolla J et al.. Binding Investigation and preliminary of the 3-amino-1,2,4-triazin-5(2H)-one core for the development of new Fyn Inhibitors. 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

2017

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
Nikiforuk A, Kalaba P, Ilic M, Korz V, Dragacevic V, Wackerlig J et al. A Novel Dopamine Transporter Inhibitor CE-123 Improves Cognitive Flexibility and Maintains Impulsivity in Healthy Male Rats. Frontiers in Behavioral Neuroscience . 2017 Nov 27;11:222. doi: 10.3389/fnbeh.2017.00222
Kalaba P, Aher NY, Ilic M, Dragacevic V, Wieder M, Miklosi AG et al. Heterocyclic Analogues of Modafinil as Novel, Atypical Dopamine Transporter Inhibitors. Journal of Medicinal Chemistry. 2017 Nov 23;60(22):9330-9348. doi: 10.1021/acs.jmedchem.7b01313
Parisi G, Monticelli S, Holzer W, Langer T, Degennaro L, Pace V et al. Exploiting a "Beast" in Carbenoid Chemistry: Development of a Straightforward Direct Nucleophilic Fluoromethylation Strategy. Journal of the American Chemical Society. 2017 Oct 4;139(39):13648–13651. doi: https://doi.org/10.1021/jacs.7b07891
Pace V, Castoldi L, Mazzeo E, Rui M, Langer T, Holzer W. Efficient Access to All-Carbon Quaternary and Tertiary α-Functionalized Homoallyl-type Aldehydes from Ketones. Angewandte Chemie (International Edition). 2017 Oct 2;56(41):12677-12682. doi: https://doi.org/10.1002/anie.201706236
Perricone U, Wieder M, Seidel T, Langer T, Padova A, Almerico AM et al. A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α. ChemMedChem: chemistry enabling drug discovery. 2017 Aug 22;12(16):1399-1407. doi: 10.1002/cmdc.201600526
Aher Y, Kalaba P, Aher NY, Leban J, Urban E, Langer T et al. A novel heterocyclic compound improves working memory in the radial arm maze and modulates the dopamine receptor D1R in frontal cortex of the Sprague-Dawley rat. Behavioural Brain Research. 2017 Aug 14;332:308-315. doi: https://doi.org/10.1016/j.bbr.2017.06.023
Shanmugasundaram B, Aher YD, Aradska J, Ilic M, Feyissa DD, Kalaba P et al. R-Modafinil exerts weak effects on spatial memory acquisition and dentate gyrus synaptic plasticity. PLoS ONE. 2017 Jun 23;12(6):e0179675. doi: 10.1371/journal.pone.0179675
Bryant S, Langer T, Seidel T, Ibis G, Poli G. 3D Pharmacophore Modeling Techniques in Computer‐Aided Molecular Design Using LigandScout. In Varnek A, editor, Tutorials in Chemoinformatics. Wiley VCH. 2017 doi: 10.1002/9781119161110
Showing entries 101 - 120 out of 222