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Schreier, Verena N. and Çörek, Emre and Appenzeller-Herzog, Christian and Brüschweiler, Beat J. and Geueke, Birgit and Wilks, Martin F. and Schilter, Benoit and Muncke, Jane and Simat, Thomas J. and Smie�ko, Martin and Roth, Nicolas and Odermatt, Alex. (2023) Evaluating the food safety and risk assessment evidence-base of polyethylene terephthalate oligomers: A systematic evidence map. Environment international, 176. p. 107978.

Winker, Moritz and Chauveau, Antoine and Smieško, Martin and Potterat, Olivier and Areesanan, Alexander and Zimmermann-Klemd, Amy and Gründemann, Carsten. (2023) Immunological evaluation of herbal extracts commonly used for treatment of mental diseases during pregnancy. Scientific Reports, 13. p. 9630.

Schreier, Verena N. and Appenzeller-Herzog, Christian and Brüschweiler, Beat J. and Geueke, Birgit and Wilks, Martin F. and Simat, Thomas J. and Schilter, Benoit and Smiesko, Martin and Muncke, Jane and Odermatt, Alex and Roth, Nicolas. (2022) Evaluating the food safety and risk assessment evidence-base of polyethylene terephthalate oligomers: Protocol for a systematic evidence map. Environment International, 167. p. 107387.

Inderbinen, Silvia G. and Zogg, Michael and Kley, Manuel and Smieško, Martin and Odermatt, Alex. (2021) Species-specific differences in the inhibition of 11β-hydroxysteroid dehydrogenase 2 by itraconazole and posaconazole. Toxicology and applied pharmacology, 412. p. 115387.

Sellner, Manuel and Fischer, Andre and Don, Charleen G. and Smieško, Martin. (2021) Conformational Landscape of Cytochrome P450 Reductase Interactions. International journal of molecular sciences, 22 (3). p. 1023.

Papaj, Katarzyna and Spychalska, Patrycja and Hopko, Katarzyna and Kapica, Patryk and Fisher, Andre and Lill, Markus A. and Bagrowska, Weronika and Nowak, Jakub and Szleper, Katarzyna and Smieško, Martin and Kasprzycka, Anna and Góra, Artur. (2021) Investigation of Thiocarbamates as Potential Inhibitors of the SARS-CoV-2 Mpro. Pharmaceuticals (Basel, Switzerland), 14 (11). p. 1153.

Fischer, André and Smieško, Martin. (2021) A Conserved Allosteric Site on Drug-Metabolizing CYPs: A Systematic Computational Assessment. International Journal of Molecular Sciences, 22 (24). p. 13215.

Fischer, André and Smieško, Martin. (2020) Allosteric Binding Sites On Nuclear Receptors: Focus On Drug Efficacy and Selectivity. International journal of molecular sciences, 21 (2). p. 534.

Don, Charleen G. and Smieško, Martin. (2020) In Silico Pharmacogenetics CYP2D6 Study Focused on the Pharmacovigilance of Herbal Antidepressants. Frontiers in Pharmacology, 11. p. 683.

Reinhardt, Jakob K. and Zimmermann-Klemd, Amy M. and Danton, Ombeline and Smieško, Martin and Gründemann, Carsten and Hamburger, Matthias. (2020) Compounds from Toddalia asiatica: Immunosuppressant activity and absolute configurations. Journal of Natural Products, 83 (10). pp. 3012-3020.

Fischer, André and Sellner, Manuel and Neranjan, Santhosh and Smiesko, Martin and Lill, Markus A.. (2020) Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds. International journal of molecular sciences, 21 (10). p. 3626.

Don, Charleen G. and Smieško, Martin. (2020) Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. Journal of Chemical Information and Modeling, 60 (12). pp. 6642-6653.

Schönemann, Wojciech and Cramer, Jonathan and Mühlethaler, Tobias and Fiege, Brigitte and Silbermann, Marleen and Rabbani, Said and Dätwyler, Philipp and Zihlmann, Pascal and Jakob, Roman P. and Sager, Christoph P. and Smiesko, Martin and Schwardt, Oliver and Maier, Timm and Ernst, Beat. (2019) Improvement of Aglycone π-Stacking Yields Nano- to Subnanomolar FimH Antagonists. ChemMedChem, 14 (7). pp. 749-757.

Wahl, Joel and Smiesko, Martin. (2019) Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules. Journal of chemical information and modeling, 59 (2). pp. 754-765.

Crane, Erika A. and Heydenreuter, Wolfgang and Beck, Katharina R. and Strajhar, Petra and Vomacka, Jan and Smiesko, Martin and Mons, Elma and Barth, Lydia and Neuburger, Markus and Vedani, Angelo and Odermatt, Alex and Sieber, Stephan A. and Gademann, Karl. (2019) Profiling withanolide A for therapeutic targets in neurodegenerative diseases. Bioorganic & medicinal chemistry, 27 (12). pp. 2508-2520.

Reinhardt, Jakob K. and Klemd, Amy M. and Danton, Ombeline and De Mieri, Maria and Smiesko, Martin and Huber, Roman and Bürgisser, Thomas and Gründemann, Carsten and Hamburger, Matthias. (2019) Sesquiterpene lactones from Artemisia argyi - absolute configuration and immunosuppressive activity. Journal of Natural Products, 82 (6). pp. 1424-1433.

Fischer, André and Smieško, Martin. (2019) Spontaneous Ligand Access Events to Membrane-Bound Cytochrome P450 2D6 Sampled at Atomic Resolution. Scientific reports, 9 (1). p. 16411.

Fischer, André and Smieško, Martin. (2019) Ligand Pathways in Nuclear Receptors. Journal of chemical information and modeling, 59 (7). pp. 3100-3109.

Mohebbi, Maryam and Bararjanian, Morteza and Ebrahimi, Samad N. and Smiesko, Martin and Salehi, Peyman. (2018) Noscapine Derivatives as New Chiral Catalysts in Asymmetric Synthesis: Highly Enantioselective Addition of Diethylzinc to Aldehydes. SYNTHESIS-STUTTGART, 50 (9). pp. 1841-1848.

Fischer, André and Don, Charleen G. and Smieško, Martin. (2018) Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6. Journal of chemical information and modeling, 58 (9). pp. 1962-1975.

Wahl, Joel and Smieško, Martin. (2018) Thermodynamic Insight into Effects of Water Displacement and Rearrangement upon Ligand Modification using Molecular Dynamics Simulations. ChemMedChem, 13 (13). pp. 1325-1335.

Don, Charleen G. and Smieško, Martin. (2018) Out-compute drug side effects: Focus on cytochrome P450 2D6 modeling. Wiley interdisciplinary reviews; computational molecular science, 8 (5). e1366.

Dusserre, Camille and Mollergues, Julie and Lo Piparo, Elena and Smieško, Martin and Marin-Kuan, Maricel and Schilter, Benoit and Fussell, Karma. (2018) Using bisphenol A and its analogs to address the feasibility and usefulness of the CALUX-PPARγ assay to identify chemicals with obesogenic potential. Toxicology in vitro : an international journal published in association with BIBRA, 53. pp. 208-221.

Don, Charleen G. and Smieško, Martin. (2018) Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function. PloS one, 13 (8). e0202534.

Wahl, Joel and Smieško, Martin. (2018) Endocrine Disruption at the Androgen Receptor: Employing Molecular Dynamics and Docking for Improved Virtual Screening and Toxicity Prediction. International journal of molecular sciences, 19 (6). p. 1784.

Smieško, Martin and Don, Charleen G. and Meuwly, Roger and Kucsera, Stefan and Brüschweiler, Beat J.. (2018) Large-scale in silico screening of compounds contained in printing inks for food packaging materials. Toxicology Letters, 295. S96.

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.

Moradi-Afrapoli, Fahimeh and Ebrahimi, Samad Nejad and Smiesko, Martin and Hamburger, Matthias. (2017) HPLC-Based Activity Profiling for GABAA Receptor Modulators in Extracts: Validation of an Approach Utilizing a Larval Zebrafish Locomotor Assay. Journal of Natural Products, 80 (5). pp. 1548-1557.

Guccione, Clizia and Oufir, Mouhssin and Piazzini, Vieri and Eigenmann, Daniela Elisabeth and Jähne, Evelyn Andrea and Zabela, Volha and Faleschini, Maria Teresa and Bergonzi, Maria Camilla and Smiesko, Martin and Hamburger, Matthias and Bilia, Anna Rita. (2017) Andrographolide-loaded nanoparticles for brain delivery: formulation, charcterization and in vitro permeability using hCMEC/D3 cell line. European Journal of Pharmaceutics and Biopharmaceutics, 119. pp. 253-263.

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.

Sager, Christoph P. and Eriş, Deniz and Smieško, Martin and Hevey, Rachel and Ernst, Beat. (2017) What contributes to an effective mannose recognition domain? Beilstein Journal of Organic Chemistry, 13. pp. 2584-2595.

Aeschbacher, Thomas and Zierke, Mirko and Smieško, Martin and Collot, Mayeul and Mallet, Jean-Maurice and Ernst, Beat and Allain, Frédéric H.-T. and Schubert, Mario. (2017) A Secondary Structural Element in a Wide Range of Fucosylated Glycoepitopes. Chemistry - A European Journal, 23 (48). pp. 11598-11610.

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.

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.

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.

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.

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.

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.

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.

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.

Book Section

Pang, Lijuan and Bezençon, Jacqueline and Kleeb, Simon and Rabbani, Said and Sigl, Anja and Smiesko, Martin and Sager, Christoph P. and Eris, Deniz and Schwardt, Oliver and Ernst, Beat. (2017) FimH antagonists - solubility vs. permeability. In: Carbohydrate Chemistry. London, pp. 248-273.