Items where contributor is "Vedani, Angelo"

2016

Hu, Zhenquan and Wahl, Joël and Hamburger, Matthias and Vedani, Angelo. (2016) Molecular mechanisms of endocrine and metabolic disruption: An in silico study on antitrypanosomal natural products and some derivatives. Toxicology Letters, 252. pp. 29-41.

2014

Eid, Sameh and Saleh, Noureldin and Zalewski, Adam and Vedani, Angelo. (2014) Exploring the free-energy landscape of carbohydrate-protein complexes : development and validation of scoring functions considering the binding-site topology. Journal of computer-aided molecular design, Vol. 28, H. 12. pp. 1191-1204.

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.

Biedermann, Sandra and Zurfluh, Michael and Grob, Koni and Vedani, Angelo and Brüschweiler, Beat J.. (2013) Migration of cyclo-diBA from coatings into canned food : method of analysis, concentration determined in a survey and in silico hazard profiling. Food and chemical toxicology, Vol. 58. pp. 107-115.

2012

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

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.

2010

Ernst, Beat and Schwardt, Oliver and Mesch, Stefanie and Wittwer, Matthias and Rossato, Gianluca and Vedani, Angelo. (2010) From the ganglioside GQ1ba to glycomimetic antagonists of the myelin-associated glycoprotein (MAG). Chimia, 64 (1-2). pp. 17-22.

Mesch, Stefanie and Moser, D. and Strasser, Daniel and Kelm, A. and Cutting, Brian and Rossato, Gianluca and Vedani, Angelo and Koliwer-Brandl, H. and Wittwer, Matthias and Rabbani, Said and Schwardt, Oliver and Kelm, S. and Ernst Beat, . (2010) Low Molecular Weight Antagonists of the Myelin-associated Glycoprotein : Synthesis, Docking and Biological Evaluation. Journal of Medicinal Chemistry, Vol. 53, no. 4. pp. 1597-1615.

Schwardt, Oliver and Koliwer-Brandl, Hendrik and Zimmerli, Raphael and Mesch, Stefanie and Rossato, Gianluca and Spreafico, Morena and Vedani, Angelo and Kelm, Sorge and Ernst, Beat. (2010) Design, synthesis, biological evaluation and modeling of a non-carbohydrate antagonist of the myelin-associated glycoprotein. Bioorganic & Medicinal Chemistry, 18 (20). pp. 7239-7251.

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

Schwardt, Oliver and Gäthje, H. and Gao, G. -P. and Mesch, Stefanie and von Orelli, J. and Spreafico, Morena and Vedani, Angelo and Kelm, S. and Ernst Beat, . (2009) Examination of the biological role of the a(2-6)-linked sialic acid in gangliosides binding to the myelin-associated glycoprotein (MAG). Journal of Medicinal Chemistry, Vol. 52, no. 4. pp. 989-1004.

Stokmaier, Daniela and Khorev, Oleg and Böni, F. and Gentner, M. and Cutting, Brian and Born, Rita and Schwingruber, K. and Ernst, T. O. G. and Wittwer, Matthias and Ricklin, Daniel and Spreafico, Morena and Vedani, Angelo and Rabbani, Said and Schwardt, Oliver and Ernst, Beat. (2009) Design, synthesis and evaluation of monovalent ligands for the asialoglycoprotein receptor (ASGP-R). Bioorganic & Medicinal Chemistry, 17 (20). pp. 7254-7264.

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.