Items where contributor is "Smiesko, Martin"

2017

Navarra, Giulio and Zihlmann, Pascal and Jakob, Roman P. and Stangier, Katia and Preston, Roland C. and Rabbani, Said and Smiesko, Martin and Wagner, Bea and Maier, Timm and Ernst, Beat. (2017) Carbohydrate-Lectin Interactions - An Unexpected Contribution to Affinity. ChemBioChem, 18 (6). pp. 539-544.

Gürsoy, Oya and Smieško, Martin. (2017) Searching for bioactive conformations of drug-like ligands with current force fields: how good are we? Journal of Cheminformatics, 9 (29). pp. 1-13.

De Mieri, M. and Smiesko, M. and Ismajili, I. and Kaiser, M. and Hamburger, M.. (2017) Acid-induced rearrangement of epoxygermacranolides: synthesis of furanoheliangolides and cadinanes from nobilin. Molecules, 22 (12). E2252.

2016

Moradi-Afrapoli, Fahimeh and Oufir, Mouhssin and Walter, Fruzsina R. and Deli, Maria A. and Smieško, Martin and Zabela, Volha and Butterweck, Veronika and Hamburger, Matthias. (2016) Validation of UHPLC-MS/MS methods for the determination of kaempferol and its metabolite 4-hydroxyphenyl acetic acid, and application to in vitro BBB and intestinal drug permeability studies. Journal of Pharmaceutical and Biomedical Analysis, 128. pp. 264-274.

Eigenmann, Daniela E. and Dürig, Carmen and Jähne, Evelyn A. and Smieško, Martin and Culot, Maxime and Gosselet, Fabien and Cecchelli, Romeo and Cederberg Helms, Hans Christian and Brodin, Birger and Wimmer, Laurin and Mihovilovic, Marko D. and Hamburger, Matthias and Oufir, Mouhssin. (2016) In vitro blood-brain barrier permeability predictions of piperine analogues with GABAA receptor modulating properties. European Journal of Pharmaceutics and Biopharmaceutics, 103. pp. 118-126.

Eigenmann, Daniela E. and Jähne, Evelyn A. and Smiesko, Martin and Hamburger, Matthias and Oufir, Mouhssin. (2016) Validation of an immortalized human (hBMEC) in vitro blood-brain barrier model. Analytical and Bioanalytical Chemistry, 408 (8). pp. 2095-2107.

Jähne, E. A. and Eigenmann, D. E. and Sampath, C. and Butterweck, V. and Culot, M. and Cecchelli, R. and Walter, F. R. and Deli, M. A. and Smiesko, M. and Hamburger, M. and Oufir, M.. (2016) Pharmacokinetics and in vitro blood-brain barrier screening of the plant-derived alkaloid tryptanthrin. Planta Medica, 82 (11-12). pp. 1021-1029.

Jähne, E. A. and Eigenmann, D. E. and Moradi-Afrapoli, F. and Verjee, S. and Butterweck, V. and Hebeisen, S. and Hettich, T. and Schlotterbeck, G. and Smiesko, M. and Hamburger, M. and Oufir, M.. (2016) Caco-2 permeability studies and hERG liability assessment of tryptanthrin and indolinone. Planta Medica, 82 (13). pp. 1192-1201.

Moridi Farimani, M. and Taleghani, A. and Aliabadi, A. and Aliahmadi, A. and Esmaeili, M. A. and Sarvestani, N. N. and Khavasi, H. R. and Smiesko, M. and Hamburger, M. and Ebrahimi, S. N.. (2016) New labdane diterpenoids from Salvia leriifolia: Absolute configuration, antimicrobial and cytotoxic activities. Planta Medica, 82 (14). pp. 1279-1285.

Smieško, Martin and Vedani, Angelo. (2016) VirtualToxLab: Exploring the Toxic Potential of Rejuvenating Substances Found in Traditional Medicines. Methods in Molecular Biology, 1425. pp. 121-137.

2015

Kleeb, Simon and Pang, Lijuan and Mayer, Katharina and Eris, Deniz and Sigl, Anja and Preston, Roland C. and Zihlmann, Pascal and Sharpe, Timothy and Jakob, Roman P. and Abgottspon, Daniela and Hutter, Aline S. and Scharenberg, Meike and Jiang, Xiaohua and Navarra, Giulio and Rabbani, Said and Smiesko, Martin and Lüdin, Nathalie and Bezençon, Jacqueline and Schwardt, Oliver and Maier, Timm and Ernst, Beat. (2015) FimH Antagonists: Bioisosteres To Improve the in Vitro and in Vivo PK/PD Profile. Journal of Medicinal Chemistry, 58 (5). pp. 2221-2239.

2014

Bezençon, Jacqueline and Wittwer, Matthias B. and Cutting, Brian and Smieško, Martin and Wagner, Bjoern and Kansy, Manfred and Ernst, Beat. (2014) pKa determination by 1H NMR spectroscopy - an old methodology revisited. Journal of Pharmaceutical and Biomedical Analysis, 93. pp. 147-155.

Jähne, E. A. and Eigenmann, D. E. and Culot, M. and Cecchelli, R. and Walter, F. R. and Deli, M. A. and Tremmel, R. and Fricker, G. and Smiesko, M. and Hamburger, M. and Oufir, M.. (2014) Development and validation of an LC-MS/MS method for assessment of an anti-inflammatory indolinone derivative by in vitro blood-brain barrier models. Journal of Pharmaceutical and Biomedical Analysis, 98. pp. 235-246.

Vedani, Angelo and Dobler, Max and Hu, Zhenquan and Smiesko, Martin. (2014) OpenVirtualToxLab - a platform for generating and exchanging in silico toxicity data. Toxicology letters, Vol. 232, H. 2. pp. 519-532.

2013

Eid, Sameh and Zalewski, Adam and Smiesko, Martin and Ernst, Beat and Vedani, Angelo. (2013) A molecular-modeling toolbox aimed at bridging the gap between medicinal chemistry and computational sciences. International Journal of Molecular Sciences, 14 (1). pp. 684-700.

Ebrahimi, Samad N. and Zimmermann, Stefanie and Zaugg, Janine and Smiesko, Martin and Brun, Reto and Hamburger, Matthias. (2013) Abietane Diterpenoids from Salvia sahendica - Antiprotozoal Activity and Determination of Their Absolute Configurations. Planta medica, Vol. 79, H. 2. pp. 150-156.

Moradi-Afrapoli, Fahimeh and Ebrahimi, Samad Nejad and Smiesko, Martin and Raith, Melanie and Zimmermann, Stefanie and Nadjafi, Farsad and Brun, Reto and Hamburger, Matthias. (2013) Bisabololoxide derivatives from Artemisia persica, and determination of their absolute configurations by ECD. Phytochemistry, Vol. 85. pp. 143-152.

Zierke, Mirko and Smiesko, Martin and Rabbani, Said and Aeschbacher, Thomas and Cutting, Brian and Allain, Frédéric H.-T. and Schubert, Mario and Ernst, Beat. (2013) Stabilization of branched oligosaccharides : Lewisx benefits from a non-conventional C-H...O hydrogen bond. Journal of the American Chemical Society, 135 (36). pp. 13464-13472.

Smiesko, Martin. (2013) DOLINA - Docking Based on a Local Induced-Fit Algorithm : Application toward Small-Molecule Binding to Nuclear Receptors. Journal of chemical information and modeling, Vol. 53, H. 6. pp. 1415-1423.

2012

Schwizer, Daniel and Patton, John T. and Cutting, Brian and Smiesko, Martin and Wagner, Beatrice and Kato, Ako and Weckerle, Céline and Binder, Florian P. C. and Rabbani, Said and Schwardt, Oliver and Magnani, John L. and Ernst, Beat. (2012) Pre-organization of the core structure of E-selectin antagonists. Chemistry - A European Journal, 18 (5). pp. 1342-1351.

Titz, Alexander and Marra, Alberto and Cutting, Brian and Smiesko, Martin and Papandreou, George and Dondoni, Alessandro and Ernst, Beat. (2012) Conformational constraints : nature does it best with Sialyl Lewisx. European Journal of Organic Chemistry, 2012 (28). pp. 5534-5539.

Vedani, Angelo and Dobler, Max and Smiesko, Martin. (2012) VirtualToxLab - a platform for estimating the toxic potential of drugs, chemicals and natural products. Toxicology and applied pharmacology, Vol. 261, H. 2. pp. 142-153.

2011

Schwardt, Oliver and Rabbani, Said and Hartmann, Margrit and Abgottspon, Daniela and Wittwer, Matthias and Kleeb, Simon and Zalewski, Adam and Smiesko, Martin and Cutting, Brian and Ernst, Beat. (2011) Design, Synthesis and Biological Evaluation of Mannosyl Triazoles as FimH Antagonists. Bioorganic & Medicinal Chemistry, 19 (21). pp. 6454-6473.

Rossato, G. and Ernst, Beat and Vedani, Angelo and Smiesko, Martin. (2011) AcquaAlta: a directional approach to the solvation of ligand-protein complexes. Journal of Chemical Information and Modeling, 51 (8). pp. 1867-1881.

Zaugg, Janine and Ebrahimi, Samad Nejad and Smiesko, Martin and Baburin, Igor and Hering, Steffen and Hamburger, Matthias. (2011) Identification of GABAA receptor modulators in Kadsura longipedunculata and assignment of absolute configurations by quantum-chemical ECD calculations. Phytochemistry, Vol. 72, H. 18. pp. 2385-2395.

2010

Titz, Alexander and Patton, John and Smiesko, Martin and Radic, Zorana and Schwardt, Oliver and Magnani, John L. and Ernst, Beat. (2010) Probing the Carbohydrate Recognition Domain of E-Selectin : The Importance of the Acid Orientation in sLex Mimetics. Bioorganic & Medicinal Chemistry, 18 (1). pp. 19-27.

Abgottspon, Daniela and Rölli, Gina and Hosch, Lucie and Steinhuber, Andrea and Jiang, Xiaohua and Schwardt, Oliver and Cutting, Brian and Smiesko, Martin and Jenal, Urs and Ernst, Beat and Trampuz, Andrej. (2010) Development of an aggregation assay to screen FimH antagonists. Journal of Microbiological Methods, 82 (3). pp. 249-255.

Klein, Tobias and Abgottspon, Daniela and Wittwer, Matthias and Rabbani, Said and Herold, Janno and Jiang, Xiaohua and Kleeb, Simon and Lüthi, Christine and Scharenberg, Meike and Bezençcon, Jacqueline and Gubler, Erich and Pang, Lijuan and Smiesko, Martin and Cutting, Brian and Schwardt, Oliver and Ernst, Beat. (2010) FimH Antagonists for the Oral Treatment of Urinary Tract Infections : From Design and Synthesis to In Vitro and In Vivo Evaluation. Journal of Medicinal Chemistry, 53 (24). pp. 8627-8641.

Spreafico, Morena and Smiesko, Martin and Peristera, Ourania and Rossato, Gianluca and Vedani, Angelo. (2010) Probing small-molecule binding to the liver-X receptor : a mixed-model QSAR study. Molecular informatics, Vol. 29, H. 1-2 , S. 27–36.

Rossato, Gianluca and Ernst, Beat and Smiesko, Martin and Spreafico, Morena and Vedani, Angelo. (2010) Probing small-molecule binding to cytochrome P450 2D6 and 2C9: an in silico protocol for generating toxicity alerts. ChemMedChem, 5 (12). pp. 2088-2101.

2009

Spreafico, Morena and Ernst, Beat and Lill, Markus A. and Smiesko, Martin and Vedani, Angelo. (2009) Mixed-Model QSAR at the Glucocorticoid Receptor: Predicting the Binding Mode and Affinity of Psychotropic Drugs. ChemMedChem, 4 (1). pp. 100-109.

Peristera, Ourania and Spreafico, Morena and Smiesko, Martin and Ernst, Beat and Vedani, Angelo.. (2009) Mixed-model QSAR at the human mineralocorticoid receptor : Predicting binding mode and affinity of anabolic steroids. Toxicology Letters, 189 (3). pp. 219-224.