Application of pharmacophore-based searches for the prediction of environmental chemicals toxicity
Drug discovery and optimization by virtual screening
Comparison of virtual screening techniques and optimization of their applications
Teaching
Courses:
Computer-aided methods in drug discovery and development (Computerunterstützte Methoden der Wirkstoffentwicklung)
Introduction to Mathematics and Statistics (Einführung in Mathematik und Statistik)
EDV for pharmacists II (EDV für Pharmazeuten II)
Analysis of drugs and their active (pharmaceutical) ingredients (Arzneistoff- und Arzneimittelanalytik)
Exercises in analytical and clinical chemistry (Übungen aus Bioanalytik und klinischer Chemie)
Workshops on molecular modeling and virtual screening (Brazil 2014, Angers 2016)
8th European Workshop in Drug Design, Certosa di Pontignano, Siena, Italy, May 22 – 28 2011 (LigandScout Workshop)
4th Summer School on Drug Design, Vienna, Austria, September 16-21, 2007 (LigandScout Workshop)
6th Summer School on Drug Design, Vienna, Austria, September 11-16, 2011 (LigandScout Workshop)
Current Projects
Identification of anti-inflammatory compounds from synthetic and natural origin:
- Identification of anti-inflammatory compounds from synthetic and natural origin: collaboration Prof. Stuppner & Dr. Waltenberger (University of Innsbruck), Prof. Martens (Fondazione Edmund Mach, Italy) and Prof. Stefano Benini (Free University of Bolzano, Italy): ExpoApple 2
- collaboration Prof. Matuszczak (Innsbruck) and Prof. Werz (Jena, Germany)
- collaboration Prof. Richomme and Dr: Helesbeux (Angers, France): ÖAD project FR9/2017
- collaboration Dr. Landa (Prague, Czechia)
How safe are environmental chemicals? (FWF P26782)
- collaboration Prof. Odermatt (Basel, Switzerland)
- collaboration Prof. Hartmann (Saarbrücken, Germany)
- collaboration Prof. Adamski (Neuherberg, Germany)
Poster Award (2nd rank) at Pharma 2030 - Current and Future Challenges (ÖPhG), University of Innsbruck, Austria, 20-22.4.2017: Heterodimeric ligands of the estrogen receptor as potential anti-breast cancer agents
Ingeborg Hochmair Professorship 2016, University of Innsbruck
Poster Award at the International Symposium: Natural Products and Drug Discovery - Future Perspectives, Nov 13-14, 2014, Vienna, Austria: Pharmacophore-based virtual screening unveils unexpected off-target effects of natural compounds.
Nachwuchsförderung 2011 (Young Talents Grant), Universtiät Innsbruck (Project: Drug actions revisited. Case-studies from the InnHouse-DB; funding Jan 2012 - Dec 2014)
Poster Award at the 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, Igls, Austria: Pharmacophore-based discovery of natural products as protein tyrosine phosphatase 1B (PTP1B) inhibitors.
Poster Award (3rd rank) at the 15th International Congress Phytopharm, July 25-27, 2011, Nuremberg, Germany: Binding mode predictions of catechol alkenyls for acetylcholinesterase inhibition.
Prof.-Brandl-Preis 2010 of the Prof. Ernst-Brandl-Stiftung, Schwaz, Austria
Attendant of the 60. Meeting of Nobel Laureates 2010, Lindau am Bodensee, Germany
Erika Cremer Award 2009 (postdoctoral lecture qualification program), University of Innsbruck
Poster award at the 23. Darmstädter Molecular Modeling Workshop in Erlangen, September 6-7, 2009, Erlangen, Germany
Nachwuchsförderung 2008 (Young Talents Grant), Universtiät Innsbruck (Project: Parallel Screening Validation; funding Feb 2009 - Jan 2011)
Georg und Christine Sosnovsky-Preis 2007 (Ph.D. Thesis Award)
Ph.D. Thesis Award of the Dr. Maria Schaumayer Stiftung (“Preis der Dr. Maria Schaumayer Stiftung”) 2006
Poster award (1st rank) at the 19th Scientific Congress of the Austrian Pharmaceutical Society, April 20–22, 2006, Innsbruck, Austria: Entdeckung neuer 11β-Hydroxysteroid Dehydrogenase Typ 1 Inhibitoren mit Hilfe von Pharmakophormodellen und virtuellem Screening.
Poster award (3rd rank) at the 19th Scientific Congress of the Austrian Pharmaceutical Society, April 20–22, 2006, Innsbruck, Austria: Taspine – A potent acetylcholinesterase inhibiting alkaloid from Magnolia x soulangiana.
PUBLICATIONS:
Papers
113) Discovery of a benzenesulfonamide-based inhibitor of microsomal prostaglandin E2 synthase-1 and 5-lipoxygenase that favorably modulates lipid mediator biosynthesis in inflammation. Cheung, S.Y.; Werner, M.; Esposito, L.; Troisi, F.; Cantone, V.; Liening, S.; König, S.; Gertmeier, J.; Koeberle, A.; Bilancia, R.; Rizza, R.; Rossi, A.; Roviezzo, F.; Temml, V.; Schuster, D.; Stuppner, H.; Schubert-Zsilavecz, M.; Werrz, O.; Hanke, T.; Pace, S. European Journal of Medicinal Chemistry, 2018, accepted
112) Pharmacophore Modeling and in Silico/in Vitro Screening for Human Cytochrome P450 11B1 and Cytochrome P450 11B2 Inhibitors. Akram, M; Waratchareeyakul, W.; Haupenthal, J.; Hartmann, R.W.; Schuster, D. Frontiers in Chemistry, 2017, 5:104. doi: 10.3389/fchem.2017.00104
111) The binding mode of the sonic hedgehog inhibitor robotnikinin, a combined docking and QM/MM study. Hitzenberger, M.; Schuster, D.; Hofer, T.S. Frontiers in Chemistry, 2017, 5, 76, doi:10.3389/fchem.2017.00076
109) Interference of paraben compounds with estrogen metabolism by inhibition of 17β-hydroxysteroid dehydrogenases. Engeli, R.T.; Rohrer, S.R.; Vuorinen, A.; Herdlinger, S.; Kaserer, T.; Leugger, S.; Schuster, D.; Odermatt, A. International Journal of Molecular Sciences 2017, 18, 2007, doi: 10.3390/ijms18092007
108) Pharmacological profile and efficiency in vivo of diflapolin, the first dual inhibitor of 5-lipoxygenase-activating protein (FLAP) and soluble epoxide hydrolase. Garscha, U.; Romp, E.; Pace, S.; Rossi, A.; Temml, V.; Schuster, D.; König, S.; Gerstmeier, J.; Liening, S.; Atze, H.; Wittmann, S., Weinigel, C.; Rummler, S.; Scriba, G.K.; Sautebin, L,; Werz, O. Scientific Reports 2017, 7, 9398, doi:10.1038/s41598-017-09795-w
107) A combinatorial approach for the discovery of cytochrome P450 2D6 inhibitors from nature. Hochleitner, J.; Akram, M.; Ueberall, M.; Davis, R.A.; Waltenberger, B.; Stuppner, H.; Sturm, S.; Ueberall, F.; Gostner, J.; Schuster, D. Scientific Reports 2017, 7, 8071, doi:10.1038/s41598-017-08404-0
106) Phenylbenzenesulfonates and -sulfonamides as 17β-hydroxysteroid dehydrogenase type 2 inhibitors: synthesis and SAR-analysis. Vuorinen, A.; Engeli, R.; Leugge, S.; Kreutz, C.R.; Schuster, D.; Odermatt, A.; Matuszczak, B. Bioorganic and Medicinal Chemistry Letters 2017, 27 (13), 2982-2985, doi: 10.1016/j.bmcl.2017.05.005
105) Virtual screening applications in short-chain dehydrogenase/reductase research. Beck, K.R.; Kaserer, T.; Schuster, D.; Oderrmatt, A. Journal of Steroid Biochemistry and Molecular Biology 2017, 171, pp. 157 - 177,doi: 10.1016/j.jsbmb.2017.03.008
104) Potential antiosteoporotic natural product lead compounds that inhibit 17β-hydroxysteroid dehydrogenase type 2. Vuorinen, A.; Engeli, R.T.; Leugger, S.; Bachmann, F.; Akram, M.; Atanasov, A.G.; Waltenberger, B.; Temml, V.; Stuppner, H.; Krenn, L.; Ateba, S.B.; Njamen, D.; Davis, R.A.; Odermatt, A.; Schuster, D. Journal of Natural Products 2017, 80/4, pp. 965 - 974, doi: 10.1021/acs.jnatprod.6b00950
103) Anti-inflammatory activity of natural geranylated flavonoids: cyclooxygenase and lipoxygenase inhibitory properties and proteomic analysis. Hanáková, Z.; Hošek, J.; Kutil, Z.; Temml, V.; Landa, P.; Vanek, T.; Schuster, D.; Dall’Acqua, S.; Cvačka, J.; Polansky, O.; Šmejkal, K. Journal of Natural Products 2017, 80 (4), pp 999–1006, doi: 10.1021/acs.jnatprod.6b01011
102) Inhibition of 11β-hydoxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole. Beck, K.R.; Bächler, M.; Vuorinen, A.; Wagner, S.; Akram, M.; Griesser, U.; Temml, V.; Klusonova, P.; Yamaguchi, H.; Schuster, D.; Odermatt, A. Biochemical Pharmacology 2017, 130, 93-103, doi: 10.1016/j.bcp.2017.01.010
101) Optimization of benzoquinone and hydroquinone derivatives as potent inhibitors of human 5-lipoxygenase. Peduto, A.; Scuotto, M.; Krauth, V.; Roviezzo, F.; Rossi, A.; Temml, V.; Esposito, V.; Stuppner, H.; Schuster, D.; D’Agostino, B.; Schiraldi, C.; Werz, O.; Filosa, R. European Journal of Medicinal Chemistry 2017, 127, 715-726, doi: 10.1016/j.ejmech.2016.10.046
100) Discovery of the firstdual inhibitor of the 5-lipoxygenase-activating protein and soluble epoxide hydrolase using pharmacophore-based virtual screening. Temml, V.; Garscha, U.; Romp, E.; Schubert, G.; Gerstmeier, J.; Kutil, Z.; Matuszczak, B.; Waltenberger, B.; Stuppner, H.; Werz, O.; Schuster, D. Scientific Reports 2017, 7, 42751, doi: 10.1038/srep42751
99) Optimization of benzoquinone and hydroquinone derivatives as potent inhibitors of human 5-lipoxygenase. Scuotto, M.; Peduto, A.; Krauth, V.; Roviezzo, F.; Rossi, A.; Temml, V.; Esposito, V.; Stuppner, H.; Schuster, D.; D'Agostino, B.; Schiraldi, C.; Werz, O.; Filosa, R. European Journal of Medicinal Chemistry,2016,127, pp. 715 - 726, doi: 10.1016/j.ejmech.2016.10.046
98) Evaluation of tetrabromobisphenol A effects on human glucocorticoid and androgen receptors: a comparison of results from human- with yeast-based in vitro assays. Beck, K.R.; Sommer, T.J.; Schuster, D.; Odermatt, A. Toxicology,2016,370, 70-77, doi: 10.1016/j.tox.2016.09.014
97) Leoligin, the major lignan from Edelweiss, inhibits 3-hydroxy-3-methyl-glutaryl-CoA-reductase and reduces cholesterol levels in ApoE-/- mice. Scharinger, B.; Messner, B.; Türkcan, A.; Schuster, D.; Vuorinen, A.; Pitterl, F.; Arnhard, K.; Laufer, G.; Grimm, M.; Oberacher, H.; Stuppner, H.; Eller, P.; Bernhard, D. Journal of Molecular and Cellular Cardiology,2016,99, 35-46, doi: 10.1016/j.yjmcc.2016.08.003
96) Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists. Kaserer T.; Obermoser, V.; Weninger, A.; Gust, R.; Schuster, D. European Journal of Medicinal Chemistry,2016,124, 49-62, doi: 10.1016/j.ejmech.2016.07.072
95) The 5-lipoxygenase inhibitor RF-22c potently suppresses leukotriene biosynthesis in cellulo and blocks bronchoconstriction and inflammation in vivo. Schaible, A.; Filosa, R.; Krauth, V.; Temml, V.; Pace, S.; Garscha, U.; Liening, S.; Weinigel, C.; Rummler, S.; Schieferdecker, S.; Nett, M.; Peduto, A.; Collarile, S.; Scuotto, M.; Roviezzo, F.; Spaziano, G.; de Rosa, M.; Stuppner, H.; Schuster, D.; d'Agostino, B.; Werz, O. Biochemical Pharmacology,2016,112(Jul 15), 60-71, doi: 10.1016/j.bcp.2016.04.019
94) Semisynthetic and natural garcinoic acid isoforms as new mPGES-1 inhibitors. Alsabil, K.; Suor-Cherer, S.; Koeberle, A.; Viault, G.; Lavaud, A.; Temml, V.; Waltenberger, B.; Schuster, D.; Litaudon, M.; Lorkowski, S.; de Vaumas, R.; Helesbeux, J.J.; Guilet, D.; Stuppner, H.; Werz, O.; Seraphin, D.; Richomme, P. Planta Medica,2016,82(11-12), 1110-1116, doi: 10.1055/s-0042-108739
92) Miconidin acetate and primin as potent 5-lipoxygenase inhibitors from Brazilian Eugenia hiemalis (Myrtaceae). Zatelli, G.A.; Temml, V.; Kutil, Z.; Landa, P.; Vanek, T.; Schuster, D.; Falkenberg, M. Planta Medica Letters,2016, 1(3), e17-e19, doi: 10.1055/s-0042-102460
91) Discovery of potent soluble epoxide hydrolase (sEH) inhibitors by pharmacophore-based virtual screening. Waltenberger, B.; Garscha, U.; Temml, V.; Liers, J.; Werz, O.; Schuster, D.; Stuppner, H. Journal of Chemical Information and Modeling, 2016, 56(4), 747-762, doi: 10.1021/acs.jcim.5b00592
90) An optimized virtual screening workflow for the identification of novel G-quadruplex ligands. Kaserer, T.; Rigo, R.; Schuster, P.; Alcaro, S.; Sissi, C.; Schuster, D. Journal of Chemical Information and Modeling,2016,56 (3), 484-500, doi: 10.1021/acs.jcim.5b00658
89) μ Opioid receptors: Novel antagonists and structural modeling. Kaserer, T.; Lantero, A.; Schmidhammer, H.; Spetea, M.; Schuster, D. Scientific Reports,2016, 6, 21548, doi:10.1038/srep21548
85) Synthesis of new 4-phenylpyrimidine-2(1H)-thiones and their potency to inhibit COX-1 and COX-2. Seebacher, W.; Faist, J.; Presser, A.; Weis, R.; Saf, R.; Kaserer, T.; Temml, V.; Schuster, D.; Ortmann, S.; Otto, N.; Bauer, R. European Journal of Medicinal Chemistry,2015,101, 552-559, doi: 10.1016/j.ejmech.2015.07.003
84) hERG channel blocking aporphine alkaloids from lotus leaves and their quantitative analysis in dietary weight loss supplements. Grienke, U.; Saxena, P.; Baburin, I.; Scheel, O.; Ganzera, M.; Schuster, D.; Hering, S.; Rollinger, J.M. Journal of Agricultural and Food Chemistry,2015,63(23), 5634-5639, doi: 10.1021/acs.jafc.5b01901
83) Discovery of novel, non-acidic mPGES-1 inhibitors by virtual screening with a multistep protocol. Noha, S.M.; Fischer, K.; Koeberle, A.; Garscha, U.; Werz, O.; Schuster, D. Bioorganic & Medicinal Chemistry,2015,23(15), 4839-4845, doi: 10.1016/j.bmc.2015.05.045
82) Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2. Kaserer T.; Temml, V.; Kutil, Z.; Vanek, T.; Landa, P.; Schuster, D. European Journal of Medicinal Chemistry, 2015, 96, 445-457, doi: 10.1016/j.Ejmech.2015.04.017
81) Prospective prediction of natural and synthetic compounds as CYP 1A2, 2C9, and 3A4 inhibitors: Comparison of complementary virtual screening method performance. Kaserer, T.; Höferl, M.; Müller, K.; Elmer, S.; Ganzera, M.; Jäger, W.; Schuster, D. Molecular Informatics,2015,34(6-7), 431-457, doi: 10.1002/minf.201400192
79) The influence of the quinone antioxidants tert-butylhydroquinone and 2,5-di-tert-butylhydroquinone on the arachidonic acid metabolism in vitro. Kutil, Z.; Kvasnicova, M.; Temml, V.; Schuster, D.; Vanek, T.; Fernandez, E.; Malik, J.; Landa, P. Food and Agricultural Immunology,2015,26(4), 504-511, doi: 10.1080/09540105.2014.988126
78) Effect of dietary stilbenes on 5-lipoxygenase and cyclooxygenase activities in vitro. Kutil, Z.; Pribylova, M.; Temml, V.; Schuster, D.; Marsik, P.; Susimamani, E.; Lou, J.D.; Vanek, T.; Landa, P. International Journal of Food Properties,2015,18(7), 1471-1477, doi: 10.1080/10942912.2014.903416
77) Polyyine hybrid compounds from Notopterygium incisum with peroxisome proliferator activated receptor gamma agonistic effects. Liu, X.; Kunert, O.; Blunder, M.; Fakhrudin, N.; Noha, S.M.; Malainer, C.; Schinkovitz, A.; Heiss, E.H.; Atanasov, A.G.; Kollroser, M.; Schuster, D.; Dirsch, V.M.; Bauer, R. Journal of Natural Products, 2014, 77(11), 2513-2521, doi: 10.1021/np500605v
76) Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling. Vuorinen, A.; Schuster, D. Methods, 2014, 71(1), 113-134, doi: 10.1016/j.ymeth.2014.10.013
75) Accessing biological actions of Ganoderma secondary metabolites by in silico profiling. Grienke, U.; Kaserer, T.; Pfluger, F.; Mair, C.E.; Langer, T.; Schuster, D., Rollinger, J.M. Phytochemistry, 2015,114(1), 114-124 doi: 10.1016/j.phytochem.2014.10.010
74) Experimentally validated hERG pharmacophore models als valuable cardiotoxicity prediction tools. Kratz, J.M.; Schuster, D.; Edtbauer, M.; Saxena, P.; Mair, C.E.; Kirchebner, J.; Matuszczak, B.; Baburin, I.; Hering, S.; Rollinger, J.M. Journal of Chemical Information and Modeling, 2014, 54(10), 2887-2901, doi: 10.1021/ci5001955
73) Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio. Temml, V.; Kaserer T.; Kutil, Z.; Landa, P.; Vanek, T.; Schuster, D. Future Medicinal Chemistry, 2014, 6(17), 1869-1881, doi: 10.4155/FMC.14.114
71) Ligand-based pharmacophore modeling and virtual screening for the discovery of novel 17β-hydroxysteroid dehydrogenase 2 (17β-HSD2) inhibitors. Vuorinen, A.; Engeli, R.; Meyer, A.; Bachmann, F.; Griesser, U.J.; Schuster, D.; Odermatt, A. Journal of Medicinal Chemistry, 2014, 57(14), 5995-6007, doi: 10.1021/jm5004914
70) Impact of wines and wine constituents on cyclooxygenase-1, -2, and 5-lipoxygenase catalytic activity. Kutil, Z.; Temml, V.; Maghradze, D.; Pribylova, M.; Dvorakova, M.; Schuster, D.; Vanek, T.; Landa, P. Mediators of Inflammation,2014, ID 178931, doi: 10.1155/2014/178931
69) Tetra- and pentacyclic triterpene acids from the ancient anti-inflammatory remedy frankincense as inhibitors of microsomal prostaglandin E2 synthase-1. Verhoff, M.; Seitz, S.; Paul, M.; Northoff, H.; Noha, S.M.; Jauch, J.; Schuster, D.; Werz, O. Journal of Natural Products,2014,77(6), 1445-1451, doi: 10.1021/np500198g
68) Pharmacophore modeling, virtual screening, and in-vitro testing reveal haloperidol, eprazinone, and fenbutrazate as neurokinin receptors ligands. Krautscheid, Y.; Senning, C.J.A.; Sartori, S.B.; Singewald, N.; Schuster, D.; Stuppner, H. Journal of Chemical Information and Modeling, 2014, 54(6), 1747-1757,doi: 10.1021/ci500106z
67) Identification of isosilybin A from milk thistle as agonist of peroxisome proliferator-activated receptor gamma. Pferschy-Wenzig, E.M.; Malainer, C.; Noha, S.M.; Wang, L.; Heiss, E.H.; Kunert, O.; Schuster, D.; Oberlies, N.H.; Wagner, H.; Bauer, R.; Dirsch, V.M.; Atanasov, A.G. Journal of Natural Products, 2014, 77(4), 842-847 doi: 10.1021/np400943b
66) Discovery of novel liver X receptor (LXR) agonists by pharmacophore- and shape-based virtual screening. Temml, V.; Voss, C.; Dirsch, V.M.; Schuster, D. Journal of Chemical Information and Modeling, 2014,54(2), 367-371, doi: 10.1021/ci400682b
65) Elucidation of the molecular mechanism and the efficiency in vivo of a novel 1,4-benzoquinone that inhibits 5-lipoxygenase. Schaible, A.; Filosa, R.; Temml, V.; Matteis, M.; Peduto, A.; Luderer, S.; Roviezzo, F.; Di Mola, A.; De Rosa, M.; D'Agostino, B.; Weinigel, C.; Barz, D.; Koeberle, A.; Schuster, D.; Werz, O. British Journal of Phamacology, 2014,171(9), 2399-2412, doi: 10.1111/bph.12592
64) Identification of plumericin as a potent new scaffold inhibitor of the NF-κB pathway with anti-inflammatory activity in vitro and in vivo. Fakhrudin, N.; Waltenberger, B.; Cabaravdic, M.; Atanasov, A.G.; Malainer, C.; Schachner, D.; Heiss, E.H.; Liu, R.; Noha, S.M.; Grzywacz, A.M.; Mihaly-Bison, J.; Awad, E.M.; Schuster, D.; Breuss, J.M.; Rollinger, J.M.; Bochkov, V.; Stuppner, H.; Dirsch, V.M. British Journal of Pharmacology,2014, 171(7), 1676-1686, doi: 10.1111/bph.12558
63) Interaction of Carthamus tinctorius lignan arctigenin with the binding site of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase. Temml, V.; Kuehnl, S.; Schuster, D.; Schwaiger, S.; Stuppner, H.; Fuchs, D. FEBS Open Bio, 2013,3, 450-452, doi: 10.1016/j.fob.2013.08.008
62) Impaired oxidoreduction by 11β-hydroxysteroid dehydrogenase 1 results in the accumulation of 7-oxolithocholic acid. Penno, C.A.; Morgan, S.A.; Vuorinen, A.; Schuster, D.; Lavery, G.G.; Odermatt, A. Journal of Lipid Research, 2013,54(10), 2874-2883, doi: 10.1194/jlr.M042499
61) Pharmacophore model refinement for 11β-hydroxysteroid dehydrogenase inhibitors: Search for modulators of intracellular glucocorticoid concentrations. Vuorinen, A.; Nashev, L.G.; Rollinger, J.M.; Odermatt, A.; Schuster, D. Molecular Informatics,2014, 33(1), 15-25, doi: 10.1002/minf.201300063
56) In silico methods in the discovery of endocrine disrupting chemicals. Vuorinen, A.; Odermatt, A.; Schuster, D. Journal of Steroid Biochemistry and Molecular Biology, 2013, 137, 18-26, doi: 10.1016/j.jsbmb.2013.04.009
55) Potent inhibition of 5-lipoxygenase and liposomal prostaglandin E2 synthase-1 by the anti-carcinogenic and anti-inflammatory agent embelin. Schaible, A.M.; Traber, H.; Temml, V.; Noha, S.M.; Filosa, R.; Peduto, A.; Weinigel C.; Barz, D.; Schuster, D.; Werz, O. Biochemical Pharmacology, 2013, 86(4), 476-486, doi: 10.1016/j.bcp.2013.04.015
53) Carbonyl reduction of triadimefon by human and rodent 11β-hydroxysteroid dehydrogenase 1. Meyer, A.; Vuorinen, A.; Zielinska, A. E.; Da Cunha, T.; Strajhar, P.; Lavery, G. G.; Schuster, D.; Odermatt, A. Biochemical Pharmacology, 2013, 85(9), 1370-1378, doi: 10.1016/j.bcp.2013.02.014
52) Natural quinones as inhibitors of leukotriene B4 biosynthesis in human neutrophil granulocytes. Landa, P.; Kutil, Z.; Temml, V.; Malik, J.; Kokoska, L.; Widowitz, U.; Pribylova, M.; Dvorakova, M.; Marsik, P.; Schuster, D.; Bauer, R.; Vanek, T. Natural Product Communications,2013,8(1), 105-108
51) Discovery of depsides and depsidones from lichen as novel, potent inhibitors of microsomal prostaglandin E2 synthase-1 using pharmacophore models. Bauer, J.; Waltenberger, B.; Noha, S.M.; Schuster, D.; Rollinger, J.M.; Boustie, J.; Stuppner, H.; Werz, O. ChemMedChem,2012,7(12), 2077-2081, doi: 10.1002/cmdc.201200345
50) Virtual screening as a strategy for the identification ofxenobiotics disrupting corticosteroid action. Nashev, L.G.; Vuorinen, A.; Praxmarer, L.; Chantong, B.; Cereghetti, D.; Winiger, R.; Schuster, D.; Odermatt, A. PLoS ONE,2012, 7(10), e46958, doi: 10.1371/journal.pone.0046958
49) Identification of novel LXR activators by structure-based modeling. Von Grafenstein, S.; Mihaly-Bison, J.; Wolber, G.; Bochkov, V.N.; Liedl, K.R.; Schuster, D. Journal of Chemical Information and Modeling, 2012,52, 1391-1400, doi: 10.1021/ci300096c
48) New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells. Ottanà, R.; Maccari, R.; Amuso, S.; Wolber, G.; Schuster, D.; Herdlinger, S.; Manao, G.; Camici, G.; Paoli, P. European Journal of Medicinal Chemistry,2012, 50, 332-343, doi: 10.1016/j.ejmech.2012.02.012
47) The anabolic androgenic steroid fluoxymesterone inhibits 11β-hydroxysteroid dehydrogenase 2-dependent glucocorticoid inactivation. Fürstenberger, C.; Vuorinen, A.; Da Cunha, T.; Kratschmar, D.V.; Saugy, M.; Schuster, D.; Odermatt, A. Toxicological Sciences,2012, 126(2), 353-361, doi: 10.1093/toxsci/kfs022
46) Redox and non-redox mechanism of in vitro cyclooxygenase inhibition by natural quinones. Landa, P.; Kutil, Z.; Temml, V.; Vuorinen, A.; Malik, J.; Dvorakova, M.; Marsik, P.; Kokoska, L.; Pribylova, M.; Schuster, D.; Vanek, T. Planta Medica, 2012, 78(4), 326-333, doi: 10.1055/s-0031-1280430
45) Pharmacophore-based discovery of a novel inhibitor of the cytosolic phospholipase A2-α. Noha, S.M.; Jazzar, N.; Kühnl, S.; Rollinger, J.M.; Stuppner, H.; Werz, O.; Wolber, G.; Schuster, D. Bioorganic and Medicinal Chemistry Letters,2012, 22(2), 1202-1207, doi: 10.1016/j.bmcl.2011.11.093
44) Catechol alkenyls from Semecarpus anacardium: acetylcholin esterase inhibition and binding mode predictions. Adhami, H.R.; Kaehlig, H.; Linder, T.; Schuster, D.; Zehl, M.; Krenn, L. Journal of Ethnopharmacology,2012, 139(1), 142-148, doi: 10.1016/j.jep.2011.10.032
43) Pharmacophore-based discovery of FXR-agonists. Part II: Identification of biactive triterpenes from Ganoderma lucidum. Grienke, U.; Mihály-Bison, J.; Schuster, D.; Afonyushkin, T.; Binder, M.; Guan, S.H.; Cheng, C.R.; Wolber, G.; Stuppner, H.; Guo, D.A.; Bochkov, V.N.; Rollinger, J.M. Bioorganic and Medicinal Chemistry, 2011, 19(22), 6779-6791,doi: 10.1016/j.bmc.2011.09.039
42) Pharmacophore-based discovery of FXR-agonists. Part I: Model development and experimental validation. Schuster, D.; Markt, P.; Grienke, U.; Mihaly-Bison, J.; Binder, M.; Noha, S.M.; Rollinger, J.M.; Stuppner, H.; Bochkov, V.N.; Wolber, G. Bioorganic and Medicinal Chemistry,2011, 19(23), 7168-7180, doi: 10.1016/j.bmc.2011.09.056
41) Leoligin, the major lignan from Edelweiss, activates cholesteryl ester transfer protein. Duwensee, K.; Schwaiger, S.; Tancevski, I.; Eller, K.; van Eck, M.; Markt, P.; Linder, T.; Stanzl, U.; Ritsch, A.; Patsch, J.R.; Schuster, D.; Stuppner, H.; Bernhard, D.; Eller, P. Atherosclerosis, 2011, 219(1), 109-115, doi: 10.1016/j.atherosclerosis.2011.07.023
40) Virtual Screening Against Obesity. Markt, P.; Herdlinger, S.; Schuster, D. Current Medicinal Chemistry, 2011, 18, 2158-2173, doi: 10.2174/092986711795656162
39) Pharmacophore Modeling and Virtual Screening for Novel Acidic Inhibitors of Microsomal Prostaglandin E2 Synthase-1 (mPGES-1). Waltenberger, B.; Wiechmann, K.; Bauer, J.; Markt, P.; Noha, S.M.; Wolber, G.; Rollinger, J.M.; Werz, O.; Schuster, D.; Stuppner, H. Journal of Medicinal Chemistry,2011, 54, 3163-3174, doi: 10.1021/jm101309g
38) Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore.based virtual screening. Schuster, D.; Kowalik, D.; Kirchmair, J.; Laggner, C.; Markt, P.; Aebischer-Gumy, C.; Ströhle, F.; Möller, G.; Wolber, G.; Wilckens, T.; Langer, T.; Odermatt, A.; Adamski, J. Journal of Steroid Biochemistry and Molecular Biology,2011, 125, 148-161, doi: 10.1016/j.jsbmb2011.01.016
37) Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2. Kratschmar, D.V.; Vuorinen, A.; Da Cunha, T.; Wolber, G.; Classen-Houben, D.; Doblhoff, O.; Schuster, D.; Odermatt, A. Journal of Steroid Biochemistry and Molecular Biology,2011, 125, 129-142, doi: 10.1016/j.jsbmb.2010.12.019
36) Development of anti-viral agents using molecular modeling and virtual screening techniques. Kirchmair, J.; Distinto, S.; Liedl, K. R.; Markt, P.; Rollinger, J. M.; Schuster, D.; Spitzer, G. M.; Wolber, G. Infectious Disorders - Drug Targets,2011, 11, 64-93, doi: 10.2174/187152611794407782
35) In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3. Pfisterer, P.; Shen, C.; Nikolovska-Coleska, Z.; Schyschka, L.; Schuster, D.; Rudy, A.; Wolber, G.; Vollmar, A.M.; Rollinger, J.M.; Stuppner, H. Bioorganic and Medicinal Chemistry,2011, 19, 1002-1009, doi: 10.1016/j.bmc.2010.10.046
34) Predicting cyclooxygenase activity by three-dimensional pharmacophoric profiling. Part II: identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine. Waltenberger, B.; Schuster, D.; Paramapojn, S.; Gritsanapan, W.; Wolber, G.; Rollinger, J. M.; Stuppner, H. Phytomedicine,2011, 18, 119-133, doi: 10.1016/j.phymed.2010.08.002
32) 3D Pharmacophores as tools for activity profiling. Schuster, D. Drug Discovery Today: Technologies,2010, 7, 205-211, doi: 10.1016/j.ddtec.2010.11.006
31) Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors. Schuster, D.; Spetea, M.; Music, M.; Rief, S.; Fink, M.; Kirchmair, J.; Schütz, J.; Wolber, G.; Stuppner, H.; Schmidhammer, H.; Rollinger, J. M. Bioorganic & Medicinal Chemistry, 2010, 18, 5071-5080, doi: 10.1016/j.bmc.2010.05.071
30) Identification of bioactive natural products by pharmacophore-based virtual screening. Schuster, D.; Wolber, G. Current Pharmaceutical Design,2010, 16, 1666-1681, doi: 10.2174/138161210791164072
29) Computer-aided discovery, validation and mechanistic characterization of novel neolignan activators of PPARγ. Fakhrudin, N.; Ladurner, A.; Atanasov, A. G.; Heiss, E. H.; Baumgartner, L.; Markt, P.; Schuster, D.; Ellmerer, E. P.; Wolber, G.; Rollinger, J. R.; Stuppner, H.; Dirsch, V. M. Molecular Pharmacology,2010, 77, 559-566, doi: 10.1124/mol.109.062141
28) The UV-filter benzophenone-1 inhibits 17β-hydroxysteroid dehydrogenase type 3: virtual screening as a strategy to identify potential endocrine disrupting chemicals. Nashev, L. G.; Schuster, D.; Laggner, C.; Sodha, S.; Langer, T.; Wolber, G.; Odermatt, A. Biochemical Pharmacology, 2010, 79, 1189-1199, doi: 10.1016/j.bcp.2009.12.005
26) Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part I: model generation, validation and applicability in ethnopharmacology. Schuster, D.; Waltenberger, B.; Kirchmair, J.; Distinto, S.; Markt, P.; Stuppner, H.; Rollinger, J. M.; Wolber, G. Molecular Informatics, 2010, 1, 79-90, doi: 10.1002/minf.200900071
25) Application of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors. Schuster, D.; Kern, L.; Hristozov, D. P.; Terfloth, L.; Bienfait, B.; Laggner, C.; Kirchmair, J.; Grienke, U.; Wolber, G.; Langer, T.; Stuppner, H.; Gasteiger, J.; Rollinger, J. R. Combinatorial Chemistry & High Throughput Screening,2010, 13, 54-66, doi: 10.2174/138620710790218212
24) How to optimize shape-based virtual screening: Choosing the right query and including chemical information. Kirchmair, J.; Distinto, S.; Markt, P.; Schuster, D.; Spitzer, G. M.; Liedl, K. R.; Wolber, G. Journal of Chemical Information and Modeling, 2009, 49, 678-692, doi: 10.1021/ci8004226
23) Selective inhibition of 11β-hydroxysteroid dehydrogenase 1 by 18α-glycyrrhetinic acid but not 18β-glycyrrhetinic acid. Classen-Houben, D.; Schuster, D.; Da Cunha, T.; Odermatt, A.; Wolber, G.; Jordis, U.; Kueenburg, B. Journal of Steroid Biochemistry & Molecular Biology,2009, 113, 248-252, doi: 10.1016/j.jsbmb.2009.01.009
22) Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow. Markt, P.; Feldmann, C.; Rollinger, J. M.; Raduner, S.; Schuster, D.; Kirchmair, J.; Distino, S.; Spitzer, G. M.; Wolber, G.; Laggner, C.; Altmann, K.-H.; Langer, T.; Gertsch, J. Journal of Medicinal Chemistry,2009, 52, 369-378, doi: 10.1021/jm801044g
21) In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta graveolens. Rollinger, J. M.; Schuster, D.; Danzl, B.; Schwaiger, S.; Markt, P.; Schmidtke, M.; Gertsch, J.; Radurner, S.; Wolber, G.; Langer, T.; Stuppner, H. Planta Medica,2009, 75, 195-204, doi: 10.1055/s-0028-1088397
20) The protein data bank (PDB), its related services and software tools as key components for in-silico guided drug discovery. Kirchmair, J.; Markt, P.; Distinto, S.; Schuster, D.; Spitzer, G.; Liedl, K.; Laggner, C.; Langer, T.; Wolber, G. Journal of Medicinal Chemistry, 2008, 51, 7021-7040, doi: 10.1021/jm8005977
19) Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening. Markt, P.; Petersen, R. K.; Kristiansen, K.; Kirchmair, J.; Spitzer, G.; Distinto, S.; Schuster, D.; Wolber, G.; Laggner, C.; Langer, T. Journal of Medicinal Chemistry, 2008, 51, 6303-6317, doi: 10.1021/jm800128k
18) Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates. Kirchmair, J.; Wolber, G.; Distinto, S.; Schuster, D.; Spitzer, G.; Langer, T. Current Medicinal Chemistry, 2008, 15, 2040-2053, doi: 10.2174/092986708785132843
17) Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein. Rollinger, J. M.; Steindl, T. M.; Schuster, D.; Kirchmair, J.; Anrain, K.; Ellmerer, E. P.; Langer, T.; Stuppner, H.; Wutzler, P.; Schmidtke, M. Journal of Medicinal Chemistry,2008, 51, 842-851, doi: 10.1021/jm701494b
16) Discovery of nonsteroidal 17β-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. Schuster, D.; Nashev, L. G.; Kirchmair, J.; Laggner, C.; Wolber, G.; Langer, T.; Odermatt, A. Journal of Medicinal Chemistry, 2008, 51, 4188-4199, doi: 10.1021/jm800054h
15) Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening. Markt, P.; McGoohan, C.; Walker, B.; Kirchmair, J.; De Martino, G.; Feldmann, C.; Spitzer, G.; Distinto, S.; Schuster, D.; Wolber, G.; Laggner, C.; Langer, T. Journal of Chemical Information and Modeling, 2008, 48, 1693-1705, doi: 10.1021/ci800101j
14) Pharmacophore modeling and parallel screening for PPAR ligands. Markt, P.; Schuster, D.; Kirchmair, J.; Laggner, C.; Langer T. Journal of Computer-Aided Molecular Design,2007, 21, 575-590, doi: 10.1007/s10822-007-9140-0
13) Parallel screening and activity profiling with HIV protease inhibitor pharmacophore models. Steindl, T.; Schuster, D.; Laggner, C.; Chuang, K.; Hoffmann, R. D.; Langer, T. Journal of Chemical Information and Modeling, 2007, 47, 563-571, doi: 10.1021/ci600321m
12) High-throughput structure-based pharmacophore modeling as a basis for successful parallel virtual screening. Steindl, T.; Schuster, D.: Wolber, G.; Laggner, C.; Langer, T. Journal of Computer-Aided Molecular Design, 2006, 20, 703-715, doi: 10.1007/s10822-006-9066-y
11) Taspine: bioactivity-guided isolation and molecular ligand-target insight of a potent acetylcholinesterase inhibitor from Magnolia x soulangiana. Rollinger, J. M.; Schuster, D.; Baier, E.; Ellmerer, E. P.; Langer, T.; Stuppner, H. Journal of Natural Products,2006, 69, 1341-1346, doi: 10.1021/np060268p
10) Parallel screening: a novel concept in pharmacophore modelling and virtual screening. Steindl, T.; Schuster, D.; Laggner, C.; Langer, T. Journal of Chemical Information and Modeling, 2006, 46, 2146-2157, doi: 10.1021/ci6002043
9) The discovery of new 11β-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening. Schuster, D.; Maurer, E. M.; Laggner, C.; Nashev, L.; Wilckens, T.; Langer, T.; Odermatt, A. Journal of Medicinal Chemistry,2006, 49 (12), 3454-3466, doi: 10.1021/jm0600794
8) Predicting drug metabolism induction in silico. Schuster, D.; Steindl, T.; Langer, T. Current Topics in Medicinal Chemistry,2006, 6, 1627-1640, doi: 10.2174/156802606778108924
7) Development and validation of an in silico P450 profiler based on pharmacophore models. Schuster, D.; Laggner, C.; Steindl, T.; Langer, T. Current Drug Discovery Technologies, 2006, 3, 1-48, doi: 10.2174/157016306776637609
6) Pharmacophore modeling and in silico screening for new P450 19 (aromatase) inhibitors. Schuster, D.; Laggner, C.; Palusczak, A.; Hartmann, R. W. Journal of Chemical Information and Modeling, 2006, 46, 1301-1311, doi: 10.1021/ci050237k
5) Why is 11β-hydroxysteroid dehydrogenase type 1 facing the endoplasmic reticulum lumen? Odermatt, A.; Atanasov, A. G.; Balazs, Z.; Schweizer, R. A. S.; Nashev, L. G.; Schuster, D.; Langer, T. Molecular and Cellular Endocrinology, 2006,248, 15-23, doi: 10.1016/j.mce.2005.11.040
4) Synthesis and pharmacological evaluation of 1H-imidazoles as ligands for the estrogen receptor and cytotoxic inhibitors of the cyclooxygenase. Wiglenda, T.; Ott, I.; Kircher, B.; Schumacher, P.; Schuster, D.; Langer, T.; Gust, R. Journal of Medicinal Chemistry, 2005, 48, 6516-6521, doi: 10.1021/jm050190u
3) Comparative enzymology of 11β-hydroxysteroid dehydrogenase type 1 from six species. Arampatzis, S.; Kadereit, B.; Schuster, D.; Balazs, Z.; Schweizer, R. A. S.; Frey, F.; Langer, T.; Odermatt, A. Journal of Molecular Endocrinology, 2005, 35 (1), 89-101, doi: 10.1677/jme.1.01736
2) The identification of ligand features essential for PXR activation by pharmacophore modeling. Schuster, D.; Langer, T. Journal of Chemical Information and Modeling, 2005, 45 (2), 431-439, doi: 10.1021/ci049722q
1) Why drugs fail - a study on side effects in new chemical entities. Schuster, D.; Laggner, C.; Langer, T. Current Pharmaceutical Design, 2005, 11 (27), 3545-355, doi: 10.2174/138161205774414510
Book Sections
14) Chemoinformatics in natural products research. Kaserer, T.; Schuster, D.; Rollinger, J.M. in Chemoinformatics: A Textbook (2nd Edition) (Eds. J. Gasteiger, T. Engel), Wiley-VCH, Weinheim, Germany, submitted
13) Pharmacophore models and pharmacophore-based virtual screening. Akram, M.; Kaserer, T.; Schuster, D. in In Silico Drug Discovery and Design: Theory, Methods, Challenges and Applications (Ed. C. Cavasotto), CRC Press, Boca Raton (FL), USA, 2015, pp 123-153
12) Computational bioactivity profiling. Temml, V.; Kaserer, T.; Schuster, D. in Scientific computing @ uibk (Eds. A. Ostermann, M. Barden), Innsbruck University Press, 2014
11) Pharmacophore-based methods for predicting the inhibition and induction of metabolic enzymes. Kaserer, T.; Temml, V.; Schuster, D. In Drug Metabolism Prediction (Ed. J. Kirchmair), Wiley-VCH, Weinheim, Germany, 2014, pp 351-372
10) In silico-guided strategies for the discovery and rationalization of bioactive natural products. Pfisterer, P.H.; Schuster, D.; Rollinger, J.M.; Stuppner, H. In Handbook of Chemical and Biological Plant Analytical Methods (Ed. Hostettmann), John Wiley & Sons, in print
9) Pharmacophore modeling. Noha, S.; Schuster, D. In In silico drug discovery and development (Ed. M. Lill), Future Science, London, United Kingdom, in print
8) Polypharmacology and adverse bioactivity profiles predict potential toxicity and drug-related ADRs. Kaserer, T.; Temml, V.; Schuster, D. In Predictive ADMET: Integrated approaches in drug discovery and development (Eds. J. Wang, L. Urban), John Wiley & Sons, Hoboken (NJ), USA, 2014, pp 23-45
7) Pharmacophore models for virtual screening. Markt, P.; Schuster, D.; Langer T. In Virtual Screening (Ed. C. Sotriffer), Wiley-VCH, Weinheim, Germany, 2011, pp 115-152
6) Addressing drug safety by bioactivity profiling: panels of 3D pharmacophore models. Schuster, D.; Wolber, G. In In silico Adverse Effect Prediction in Preclinical Drug Discovery (Eds. J. Scheiber, J. Jenkins), Wiley-VCH, Weinheim, Germany, in print
5) Why drugs and advanced drug development projects fail. Schuster, D.; Kirchmair, J.; Distinto, S.; Markt, P.; Laggner, C.; Wolber, G.; Langer, T. In Why Drugs Fail (Eds. T. Langer, S. Bryant), Wiley-VCH, Weinheim, Germany, in print
4) Pharmacophore-based virtual screening in drug discovery. Laggner, C.; Wolber, G.; Kirchmair, J.; Schuster, D.; Langer, T. In Chemoinformatics: An Approach to Virtual Screening (Eds. A. Varnek, A. Tropsha), Royal Society of Chemistry, Cambridge, United Kingdom, 2008; pp 76-119
3) Ligand features essential for cytochrome P450 induction. Schuster, D.; Steindl, T.; Langer, T. In Antitargets in Drug Discovery (Eds. T. Klabunde, R. Vaz), Wiley-VCH, Weinheim, Germany, pp 317-339
2) Why drugs fail – a study on side effects in new chemical entities. Schuster, D.; Laggner, C.; Langer, T. In Antitargets in Drug Discovery (Eds. T. Klabunde, R. Vaz), Wiley-VCH, Weinheim, Germany, pp 3-22
1) Pharmacophore modeling for the prediction of compound activity on anti-targets. Case study: the pregnane X receptor. Niederreiter, D.; Langer, T. In QSAR and Molecular Modelling in Rational Design of Bioactive Molecules (Eds. E. Aki Sener, I. Yalcin), CADD&D, Ankara, Turkey, 2005, pp 406-407
Patents
4) N,N’-Diarylurea, N,N’-diarylthiourea and N,N’-diarylguanidino compounds for use in treatment and prevention of inflammatory disease. Schuster, D.; Temml, V.; Kutil, Z.; Matuszczak, B.; Werz, O.; Garscha, U.; Waltenberger, B.; Stuppner, H. EP Anmeldenr. PCT/EP2017/077199, 25.10.2017
3) Tocotrienol derivatives, pharmaceutical composition and method of use in chronic airway inflammatory disorders. Richomme, P.; Helesbeux, J.J.; Guilet, D.; Seraphin, D.; Stuppner, H.; Waltenberger, B.; Schuster, D.; Temml, V.; Koeberle, A.; Werz, O. 2015, EP 15182827.4-1462
2) Compounds for use in the treatment of diseases. Kubin, A.; Furtmüller, P.; Wolber, G.; Schuster, D. 2011, WO 2011091461
1) Morphinan-6-one compounds for the treatment or prevention of neurodegenerative diseases. Rollinger, J.M.; Prast, H.; Schuster, D.; Langer, T.; Hornick, A.; Stuppner, H. 2011, WO 20110776363
Conference Abstracts
29) Strategy towards the identification of novel substrates of short-chain dehydrogenases/reductases as exemplified on 11β-HSD1. Beck, K.R.; Kratschmar, D.; Meyer, A.; Schuster, D.; Odermatt, A. European Congress of Endocrinology (ECE2017), Endocrine Abstracts2017, 49, EP822
28) Inhibition of 11β-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole. Beck, K.R.; Bächler, M.; Klusonova, A.; Vuorinen, A.; Schuster, D.; Odermatt, A. Toxicology Letters,2016,258, S116, doi: 10.1016/j.toxlet.2016.06.1473
27) Miconidin acetate, a natural 5-lipoxygenase (5-LOX) inhibitor from Eugenia hiemalis Camb. (Myrtaceae). Zatelli, G.; Temml, V.; Kutil, Z.; Landa, P.; Vanek, T.; Falkenberg, M.; Schuster, D. Planta Medica,2015,81 (16), PM64, doi: 10.1055/s-0035-1565441
26) In silico pharmacological profiling of Ganoderma secondary metabolites to unravel the polypharmacological nature of Reishi. Grienke, U.; Kaserer, T.; Pfluger, F.; Mair, C.; Schmidtke, M.; Langer, T.; Schuster, D.; Rollinger, J.M. Planta Medica,2015,81 (16), PM110, doi: 10.1055/s-0035-1565487
25) Vitamin E metabolites as potent inhibitors of 5-lipoxygenase. Koeberle, A.; Waltenberger, B.; Temml, V.; Schuster, D.; Sautebin, L.; Stuppner, H.; Richomme, P.; Werz, O. Naunyn Schmiedeberg's Archives of Pharmacology,2015,338 (Supp. 1), S26-S27, Meeting abstract No. 103
23) Comparative application of common virtual screening tools for the identification of novel μ opioid receptor agonists and antagonists. Kaserer, T.; Spetea, M.; Schmidhammer, H.; Schuster, D. Intrinsic Activity2014,2 (Suppl. 1), A1.38
10) In silico guided search for anti-viral properties of a natural methylenecyclopropane glucoside. Kainz, K.; Schuster, D.; Krenn, L. Planta Medica2010, 76, 1282
9) In silico access for the discovery of 11ß-HSD1 inhibiting triterpenes from Eriobotrya japonica. Rollinger, J.M.; Kratschmar, D.; Schuster, D.; Pfisterer, P.; Brandstötter, S.; Stuppner H.; Wolber, G.; Odermatt, A. Planta Medica2010, 76, 1181
8) Pharmacophore-guided elucidation of the active principle from natural compounds. Schuster, D.; Wolber, G. Planta Medica2010, 76, 1179
7) In silico strategy for the identification of cyclooxygenase inhibitors from the Thai traditional medicinal mixture Prasaplai. Waltenberger, B.; Schuster, D.; Paramapojn, S.; Gritsanapan, W.; Wolber, G.; Rollinger, J.M.; Stuppner, H. Planta Medica2010, 76, 1173
6) Acylated flavolol monorhamnosides from Eriobotrya japonica as XIAP BIR3 inhibitors revealed by in silico and HPLC-SPE-NMR techniques. Pfisterer, P.H.; Nokolovska-Coleska, Z.; Schyschka, L.; Schuster, D.; Rudy, A.; Wolber, G.; Vollmar, A.; Rollinger, J.; Stuppner, H. Planta Medica2010, 76, 1344
5) Bioactive fatty acids and cerebrosided from the TCM drug Arisaema sp. Rozema, E.; Fakhrudin, N.; Atanasov, A.; Schuster, D.; Heiss, E.; Sonderegger, H.; Krieg, C.; Gruber, C.; Huck, C.; Dirsch, V.; Bonn, G.; Kopp, B. Planta Medica2010, 76, 1170
4) Virtual and real screening of natural products to find effective modulators of protein tyrosine phosphatase PTP1B. Baumgartner, R. R.; Steindl, T. M.; Schuster, D.; Rollinger, J.M.; Wolber, G.; Stuppner, H.; Atanasov, A. G.; Heiss, E. H.; Dirsch, V. M. Scientia Pharmaceutica2009, 77, 199
3) Target fishing for constituents from Ruta graveolens using a virtual parallel screening approach. Rollinger, J. M.; Schuster, D.; Danzl, B.; Schmidtke, M.; Gertsch, J.; Radurner, S.; Schwaiger, S.; Langer, T.; Stuppner, H. Planta Medica2008, 74, 922
2) Computer-aided discovery of smac-mimetics within the plant kingdom. Pfisterer, P. H.; Rollinger, J. M.; Schuster, D.; Langer, T.; Stuppner, H. Planta Medica2007, 73, 898-899
1) Merits and limits of computational methods for the discovery of natural acetylcholinesterase inhibitors. Rollinger, J. M.; Schuster, D.; Langer, T.; Stuppner, H. Planta Medica2007, 72, 962-962
Posters
147) Development and validation of pharmacophore models for human cytochrome P450 11B1 and cytochrome P450 11B2 inhibition. Waratchareeyakul, W.; Akram, M.; Haupenthal, J.; Hartmann, R.W.; Schuster, D. Paracelsus Science Get Together 2018, June 29, 2018, Salzburg, Austria, Poster 163
146) Homology modeling of β1 adrenergic receptor and β3 adrenergic receptor. Ujiantari, N.S.O.; Schuster, D. Paracelsus Science Get Together 2018, June 29, 2018, Salzburg, Austria, Poster 154
145) Drug repositioning of 10 dihydrochalcones from Malus-leaves using a combined in-silico method. Mayr, F.; Möller, G.; Martens, S.; Schwaiger, S.; Waltenberger, B.; Adamski, J.; Stuppner, H.; Schuster, D. Paracelsus Science Get Together 2018, June 29, 2018, Salzburg, Austria, Poster 138
144) Computational and in vitro screening identify vitamins and fatty acids as protein tyrosine phosphatase 1B (PTP1B) inhibitors. Herdlinger, S.; Baumgartner, R.R.; Steindl, T.M.; Rollinger, J.M.; Atanasov, A.G.; Heiss, E.H.; Dirsch, V.M.; Schuster, D. Paracelsus Science Get Together 2018, June 29, 2018, Salzburg, Austria, Poster 116
143) The anti-fungal epoxiconazole inhibits human CYP P450 11B1 and CYP P450 11B2: virtual screening as a tool to find potential endocrine disruptors. Akram, M.; Patt, M.; Kaserer, T.; Temml, V.; Waratchareeyakul, W.; Haupenthal, J.; Hartmann, R.W.; Odermatt, A.; Schuster, D. Paracelsus Science Get Together 2018, June 29, 2018, Salzburg, Austria, Poster 31
142) Computational analysis of the interaction between vitamin E derivatives and 5-lipoxygenase. Temml, V.; Pein, H.; Pace, S.; Garscha, U.; Waltenberger, B.; Stuppner, H.; Roviezzo, F.; Helesbeux, J.J.; Seraphin, D.; Rossi, A.; Richomme, P.; Werz, O.; Koeberle, A.; Schuster, D. Paracelsus Science Get Together 2018, June 29, 2018, Salzburg, Austria, Poster 23
141) Identification of epoxiconazole as CYP11B1/2 inhibitor by virtual screening and biological assessment in adrenal H295R cells. Patt, M.; Akram, M.; Kaserer, T.; Temml, V.; Waratchareeyakul, W.; Haupenthal, J.; Hartmann, R.W.; Schuster, D.; Odermatt, A. ENDO 2018, March 17-20, 2018, Chicago, IL, USA, Poster MON-366;
140) Novel insights into mushroom-tyrosinase specificity towards ubiquitous polyphenols found in plant extracts. Mayr, F.; Schuster, D.; Schwaiger, S.; Waltenberger, B.; Stuppner, H. First Austrian Summit on Natural Products, January 14-16, 2018, Seefeld, Austria
139) Identification of epoxiconazole as CYP11B1/2 inhibitor by virtual screening and biological assessment in adrenal H295R cells. Patt, M.; Akram, M.; Kaserer, T.; Temml, V.; Waratchareeyakul, W.; Haupenthal, J.; Hartmann, R.W.; Schuster, D.; Odermatt, A. Swiss Tox Meeting 2017
138) Diflapolin, a novel dual inhibitor of 5-lipoxygenase-activating protein (FLAP) and soluble epoxide hydrolase (sEH). Romp, E.; Pace, S.; Temml, V.; Schuster, D.;Garscha, U.; Werz, O. Annual Meeting of the German Pharmaceutical Society – DPhG. Novel Therapies for Future Challenges. Saarbrücken, Germany, Sep. 26-29, 2017, Poster No. 100
137) Influence of the structure of prenylated and non-prenylated stilbenoids on the NF-κB signalling pathway and cyclooxygenases/lipoxygenase inhibition. Hosek, J.; Leladova, V.; Jakubczyk, K.; Stammer, T.; Landa, P.; Temml, V.; Schuster, D.; Smejkal, K. GA 2017, Basel
136) Strategy towards the identification of novel substrates of short-chain dehydrogenases/reductases as exemplified on 11β-HSD1. Beck, K.R.; Kratschmar, D.; Meyer, A.; Schuster, D.; Odermatt, A. 19. European Congress of Endocrinology (ECE2017), Lisbon, Portugal, May 20-23, 2017, Poster No. EP822, presentation days: May 21-23 (e-posters)
135) Three-dimensional pharmacophore modeling and model validation of human CYP11B1 and CYP11B2 inhibition, potential targets for treating Cushing’s syndrome and congestive heart failure. Akram, M.; Waratchareeyakul, W.; Kaserer, T.; Haupenthal, J.; Hartmann, R.W.; Schuster, D. Pharma 2030 – Current and Future Challenges, Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences, Innsbruck, Austria, April 20-22, 2017, P14
134) The use of Canavalia ensiformis urease assays for Helicobacter pylori urease inhibition studies: an in silico assessment. Begg, G.; Schuster, D. Pharma 2030 – Current and Future Challenges, Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences, Innsbruck, Austria, April 20-22, 2017, presentation day: April 21; P13
133) Heterodimeric ligands of the estrogen receptor as potential anti-breast cancer agents. Knox, A.; Fahrner, N.; Schuster, D.; Gust, R. Pharma 2030 – Current and Future Challenges, Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences, Innsbruck, Austria, April 20-22, 2017, presentation day: April 21; P08
132) Design and synthesis of diflapolin and its derivatives as dual sEH/FLAP inhibitors. Vieider, L.; Edlmair, S.; Schaffenrath, T.; Zöller, E.; Kretzer, C.; Romp, E.; Temml, V.; Garscha, U.; Schuster, D.; Werz, O.; Matuszczak, B. Pharma 2030 – Current and Future Challenges, Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences, Innsbruck, Austria, April 20-22, 2017, presentation day: April 21; P10
131) Docking of azole fungicides into human 11β-HSD1, 11β-HSD2 and murine 11β-HSD2. Wagner, S.; Beck, K.R.; Bächler, M.; Vuorinen, A., Akram, M.; Griesser, U.; Temml, V. Klusonova, P.; Yamaguchi, H.; Odermatt, A.; Schuster, D. Pharma 2030 – Current and Future Challenges, Joint Meeting of the Austrian Pharmaceutical Society (ÖPhG) and the Swiss Academy of Pharmaceutical Sciences, Innsbruck, Austria, April 20-22, 2017, presentation day April 21; P07
130) Inhibition of 11β-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole. Beck, K.R.; Bächler, M.; Klusonova, P.; Vuorinen, A.; Schuster, D.; Odermatt, A. 52. Congress of the European Societies of Toxicology (EUROTOX), Sevilla, Spain, September 4-7, 2016
129) Discovery of novel benzoquinone able to potently suppress leukotriene biosynthesis in cellulo and block inflammation in vivo. Scuotto, M.; Schaible, A.M.; Krauth, V.; Schiraldi, C.; Schuster, D.; Werz, O.; Filosa, R. XXIV EFMC International Symposium on Medicinal Chemistry, August 28 – September 1, 2016, Manchester, UK
128) Natural products as a rich source for potential anti-osteoporotic lead agents inhibiting 17β-hydroxysteroid dehydrogenase type 2. Vuorinen, A.; Engeli, R.T.; Leugger, S.; Bachmann, F.; Akram, M.; Atanasov, A.G.; Waltenberger, B.; Temml, V.; Stuppner, H.; Krenn, L.; Ateba, S.B.; Njamen, D.; Davis, R.; Odermatt, A.; Schuster, D. Swiss Society of Pharmacology and Toxicology Spring Meeting, April 21, 2016, Inselspital Bern, Switzerland
127) An investigator’s guide to the reduction of false positive ADME data on natural products. Hochleitner, J.; Ueberall, M.; Gostner, J.M.; Schuster, D.; Ueberall, F. Life Science Innsbruck PhD Symposium 2016, March 31 – April 1, Innsbruck, Austria
126) Computer-aided discovery of novel 17β-hydroxysteroid dehydrogenase type 4 (17β-HSD4) inhibitors. Kaserer, T.; Vuorinen, A.; Moeller, G.; Adamski, J.; Schuster, D. 3. Congress on Steroid Research, November 15-18, 2015, Chicago, USA, P014
125)Phenylbenzene-sulfonates and sulfonamides as 17beta-hydroxysteroid dehydrogenase type 2 (17beta-HSD2) inhibitors. Vuorinen, A.; Engeli, R.T.; Leugger, S.; Matuszczak, B.; Schuster, D.; Odermatt, A. 3. Congress on Steroid Research, November 15-18, 2015, Chicago, USA, P008
124) Inhibition of 11beta-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole. Beck, K.; M.; Klusonova, P.; Vuorinen, A.; Schuster, D.; Odermatt, A. 3. Congress on Steroid Research, November 15-18, 2015, Chicago, USA, P045
123) Molecular modeling of µ opioid receptor - ligand interactions and virtual screening for novel ligands. Kaserer, T.; Lantero, A.; Schmidhammer, H.; Spetea, M.; Schuster, D. YLS Symposium 2015: Modeling approaches in molecular signalling, 13. November, 2015, University College London, London, UK
122) An investigator’s guide to the reduction of false positive ADME data on natural products. Hochleitner, J.; Naschberger, M.; Gostner, J.M.; Schuster, D.; Ueberall, F. Summer School „Polyphenols as Drug Leads“, October 4-9, 2015, Dresden, Germany
121) Molecular modeling of µ opioid receptor - ligand interactions and virtual screening for novel ligands. Kaserer, T.; Lantero, A.; Schmidhammer, H.; Spetea, M.; Schuster, D. UK-QSAR Autumn 2015 meeting, 5.-6. October, 2015, Cambridge, UK
120) Design, synthesis and structure-activity relationship of N-phenylbenzenesulfonamides as dual 5-lipoxygenase and microsomal prostaglandin E2 synthase-1 inhibitors. Cheung, S.Y.; Hanke, T.; Werner, M.; Pace, S.; Cantone, V.; Fischer, K.; Listing, M.; Temml, V.; Schuster, D.; Werz, O.; Schubert-Zsilavecz, M. Annual Meeting of the German Pharmaceutical Society (DPhG) 2015, September 23-25, Düsseldorf, Germany; POS.179
119) Miconidin acetate, a natural 5-lipoxygenase (5-LOX) inhibitor from Eugenia hiemalis Camb. (Myrtaceae). Zatelli, G.; Temml, V.; Kutil, Z.; Landa, P.; Vanek, T.; Falkenberg, M.; Schuster, D. 63. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Budapest, Hungary, August 23-27, 2015
118) In silico pharmacological profiling of Ganoderma secondary metabolites to unravel the polypharmacological nature of Reishi. Grienke, U.; Kaserer, T.; Pfluger, F.; Mair, C.; Schmidtke, M.; Langer, T.; Schuster, D.; Rollinger, J.M. 63. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Budapest, Hungary, August 23-27, 2015
117) Pharmacophore modeling and virtual screening to discover cytochrome P450 17 inhibitors among environmental chemicals. Akram, M.; Schuster, D. 29. Molecular Modelling Workshop, Erlangen, Germany, March 9-11, 2015, P18
116) Synthesis of new heterocyclic compounds as analogues derivative of grandisin and veraguensin neolignans, with potential anti-trypanosomatid activity. Zimmermann, L.A.; Chiodini, F.L.; Morotti, A.L.; Schuster, D.; Schenkel, E.P.; Bernardes, L.S.C. 29. Molecular Modelling Workshop, Erlangen, Germany, March 9-11, 2015, P19
115) Molecular modeling of cytochrome P450 17 inhibitors for predicting the toxic effects of environmental chemicals. Akram, M.; Schuster, D. MCBO Science Day & 7th Lifescience Day, CCB Innsbruck, Austria, P1, February 27, 2015
114) Synthesis of new heterocyclic compounds as analogues derivatives of grandisin and veraguensin neolignans, with potential anti-trypanosomatid activity. Zimmermann, L.A.; Chiodini, F.L.; Morotti, A.L.; Schuster, D.; Schenkel, E.P.; Bernardes, L.S.C. MCBO Science Day & 7th Lifescience Day, CCB Innsbruck, Austria, P59, February 27, 2015
113) Chemical constituents from Maxillaria porphyrostele (Orchidaceae). Watchareeyakul, W.; Schwikkard, S.L.; Knirsch, W.; Schuster, D.; Mulholland, D.A. International Symposium Natural Products and Drug Discovery – Future Perspectives, 13-14 Nov 2014, Vienna, Austria, P68
112) Pharmacophore modeling and virtual screening for soluble epoxide hydrolase (sEH) inhibitors. Waltenberger, B.; Liers, J.; Temml, V.; Garscha, U.; Werz, O.; Schuster, D.; Stuppner, H. International Symposium Natural Products and Drug Discovery – Future Perspectives, 13-14 Nov 2014, Vienna, Austria, P67
111) Pharmacophore-based virtual screening unveils unexpected off-target effects of natural compounds. Schuster, D.; Elmer, S.; Bachmann, F.; Saxena, P.; Mair, C.E.; Grienke, U.; Kaserer, T.; Meyer, A.; Vuorinen, A.; Baburin, I.; Ganzera, M.; Stuppner, H.; Hering, S.; Odermatt, A.; Rollinger, J.M. International Symposium Natural Products and Drug Discovery – Future Perspectives, 13-14 Nov 2014, Vienna, Austria, P53
110) Discovery of butein as a natural 17β-hydroxysteroid dehydrogenase type 2 inhibitor by ligand-based pharmacophore modeling. Akram, M.; Vuorinen, A.; Bachmann, F.; Meyer, A.; Odermatt, A.; Schuster, D. International Symposium Natural Products and Drug Discovery – Future Perspectives, 13-14 Nov 2014, Vienna, Austria, P02
109) Identification and prediction of antiviral cardenolides: structure-activity relationships and in silico modeling. Kratz, J.M.; Bertol, J.W.; Pádua, R.M.; Schuster, D.; Kreiss, W.; Braga, F.C.; Simoes, C.M.O. 2. Congress of the Brazilian Association of Pharmaceutical Sciences, 24.-27.9.2014, Búzios (RJ), Brazil
108) Comparative application of common virtual screening tools for the identification of novel µ opioid receptor agonists and antagonists. Kaserer, T.; Spetea, M.; Schmidhammer, H.; Schuster, D. 20. Scientific Symposium of the Austrian Pharmacological Society, APHAR 2014, 26.-27.9.2014, Innsbruck, Austria, Poster A1.38
107) How reliable are hERG block predictions by in silico activity profiling? Schuster, D.; Kaserer, T.; Grienke, U.; Mair, C.E.; Saxena, P.; Kratz, J.M.; Baburin, I.; Hering, S.; Rollinger, J.M. 6. Lifescience_Meeting, 24.-25.9.2014, CCB Innsbruck, Innsbruck, Austria, P70
106) Targeting the neuropeptide S system for preventing the return of learned fear: augmentation strategies. Sartori, S.B.; Maurer, V.; Krautscheid, Y.; Stuppner, H.; Schuster, D.; Erdmann, F.; Pape, H.C.; Murphy, C.; Schmuckermair, C.; Whittle, N.; Singewald, N. 6. Lifescience_Meeting, 24.-25.9.2014, CCB Innsbruck, Innsbruck, Austria, P61
105) Design and synthesis of benzimidazole derivatives as potential nuclear receptor alternate-site modulators for estrogen receptor α. Fahrner, N.; Eisatz, N.G.; Noha, S.; Schuster, D.; Gust, R. 6. Lifescience_Meeting, 24.-25.9.2014, CCB Innsbruck, Innsbruck, Austria, P14
104) Hydroxysteroid dehydrogenase inhibitors as potential endocrine disrupting agents. Akram, M.; Vuorinen, A.; Schuster, D. 6. Lifescience_Meeting, 24.-25.9.2014, CCB Innsbruck, Innsbruck, Austria, P2
103) hERG-inhibiting alkaloids from lotos: virtual toxicity predictions and in vitro evaluation. Schuster, D.; Grienke, U.; Mair, C.E.; Kaserer, T.; Saxena, P.; Kratz, J.M.; Baburin, I.; Hering, S.; Rollinger, J.M. 50. Congress of the European Societies of Toxicology – Eurotox 2014, Sep 7-10, Edinburgh, Scotland, P3.170
102) Pistacia lentiscus oleoresin: virtual screening and in vitro 11β-hydroxysteroid dehydrogenase 1 inhibition. Assimopoulou, A.N.; Vuorinen, A.; Seibert, J.; Papageorgiou, V.P.; Odermatt, A.; Schuster, D.; Rollinger, J.M. 62. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research – GA2014, University of Minho, Campus of Azurém Guimaraes, Portugal, Aug 31-Sep 4, Poster P1L145
101) Ligand-based pharmacophore modeling and virtual screening for novel 17β-HSD2 inhibitors. Vuorinen, A.; Engeli, R.; Meyer, A.; Bachmann, F.; Schuster, D.; Odermatt, A. 20. EuroQSAR. Understanding Chemical-Biological Interactions, St. Petersburg, Russia, Aug 31 – Sep 4, 2014
100) Search for new dual inhibitors of the 5-lipoxygenase-activating protein and soluble epoxide hydrolase with pharmacophore modeling. Temml, V.; Kutil, Z.; Romp, E.; Garscha, U.; Waltenberger, B.; Stuppner, H.; Werz, O.; Schuster, D. 20. EuroQSAR. Understanding Chemical-Biological Interactions, St. Petersburg, Russia, Aug 31 – Sep 4, 2014
99) Pistacia lentiscus oleoresin: virtual screening and in vitro 11β-hydroxysteroid dehydrogenase 1 inhibition. Assimopoulou, A.; Vuorinen, A.; Seibert, J.; Papageorgiou, V.; Odermatt, A.; Schuster, D.; Rollinger, J. 62. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research – GA2014, 31.8.-4.9.2014, Guimaraes, Portugal
98) Synthesis of potential anti-inflammatory agents inspired by nature. Dreier, D.; Rycek, L.; Schuster, D.; Atanasov, A.G.; Dirsch, V.M.; Schnürch, M.; Mihovilovic, M.D. 4. Meeting of the Paul Ehrlich MedChem Euro-PhD Network, June 20-22, 2014, Hradec Králové, Czech Republic, P-7
97) In silico predictions of drug-drug interactions caused by CYP1A2, 2C9 and 3A4 inhibition – a comparative study of virtual screening performance. Kaserer, T.; Müller, K.; Elmer, S.; Ganzera, M.; Schuster, D. 28. Molecular Modeling Workshop 2014, Mar 17-19, 2014, Erlangen, Germany, P01
96) Molecular modeling of 11β-hydroxysteroid dehydrogenase type 2 inhibition, glucocorticoid antagonism, and mineralocorticoid agonism for predicting chronic toxic effects of phytochemicals. Akram, M.; Vuorinen, A.; Rollinger, J.M.; Schuster, D. 28. Molecular Modeling Workshop 2014, Mar 17-19, 2014, Erlangen, Germany, P01
95) Discovery and characterization of polyacetylenes from Notopterygium incisum as novel selective partial PPARγ agonists. Malainer, C.; Blunder, M.; Fakhrudin, N.; Kramer, M.P.; Atanasov, A.G.; Schinkovitz, A.; Liu, X.; Kunert, O.; Schuster, D.; Noha, S.; Heiss, E.; Dirsch, V.M.; Bauer, R. Metabolism 2014: Alterations of metabolic pathways as therapeutic targets, Jan 29-31, 2014, Esch-sur-Alzette, Luxembourg
94) Discovery and characterization of honokiol from Magnolia bark as a novel PPARgamma agonist. Atanasov, A.G.; Heiss, E.H.; Wang, J.N.; Gu, S.P.; Bu, J.; Kramer, M.P.; Wang, M.P.; Baumgartner, L.; Fakhrudin, N.; Ladurner, A.; Malainer, C.; Vuorinen, A.; Noha, S.M.; Schwaiger, S.; Rollinger, J.M.; Schuster, D.; Stuppner, H.; Dirsch, V.M. 2. Vascular Biology Meeting, Jan 24, 2014, Vienna, Austria
93) Inhibition of 5-lipoxygenase, cyclooxygenase-1, and -2 by natural stilbenes. Landa, P.; Kuzil, Z.; Temml, V.; Schuster, D.; Vanek, T. International Conference on Natural Products Utilization (ICNPU): From Plants to Pharmacy Shelf, Nov 3-6, 2013, Bansko, Bulgaria. P83
92) Discovery of non-peptide NPSR-agonists by pharmacophore-based virtual screening and in vitro studies. Krautscheid, Y.; Schuster, D.; Schwaiger, S.; Sartori, S.B.; Singewald, N.; Stuppner, H. 3rd Symposium SFB-TRR 58, Fear, Anxiety, Anxiety Disorders. Oct 11-13, 2013, Hamburg, Germany
91) Ligand-based pharmacophore modeling leads to the identification of sclareol, lobeline, and azaspirene as neurokinine receptor ligands. Krautscheid, Y.; Senning, C.J.A.; Schwaiger, S.; Sartori, S.B.; Schuster, D.; Stuppner, H. DPhG (German Pharmaceutical Society) Annual Conference 2013, Oct 9-11, 2013, Freiburg, Germany
90) Design of nuclear receptor alternate-site modulators - targeting the co-regulator binding site of the estrogen receptor. Fahrner, N.; Follia, V.; Noha, S.; Schuster, D.; Gust, R. 5th ÖGMBT Annual Meeting and 5. Life Science Meeting of the Innsbruck Universities. Sep 25-27, Innsbruck, Austria
89) Discovery of benzimidazol-2-yl piperazine sulfonamides as selective 11β- hydroxysteroid dehydrogenase 1 inhibitors. Hofer, S.; Kratschmar, D.; Easmon, J.; Vuorinen, A.; Schuster, D.; Odermatt, A. 5th ÖGMBT Annual Meeting and 5. Life Science Meeting of the Innsbruck Universities. Sep 25-27, Innsbruck, Austria
88) Discovery of non-peptide NPSR-agonists by pharmacophore-based virtual screening and in vitro studies. Krautscheid, Y.; Schuster, D.; Schwaiger, S.; Sartori, S.B.; Singewald, N.; Stuppner, H. 5th ÖGMBT Annual Meeting and 5. Life Science Meeting of the Innsbruck Universities. Sep 25-27, Innsbruck, Austria
87) Finding hERG-blockers among natural products: virtual screening workflow and experimental validation of hits. Schuster, D.; Edtbauer, M.; M. Kratz, J.; Mair, C.E.; Baburin, I.; Rollinger, J.M. 5th ÖGMBT Annual Meeting and 5. Life Science Meeting of the Innsbruck Universities. Sep 25-27, Innsbruck, Austria
86) In silico predictions of drug-drug interactions caused by CYP1A2, 2C9 and 3A4 inhibition - a comparative study of virtual screening performance. Kaserer, T.; Müller, K., Elmer, S.; Ganzera, M.; Schuster, D. 5th ÖGMBT Annual Meeting and 5. Life Science Meeting of the Innsbruck Universities. Sep 25-27, Innsbruck, Austria
85) Identification of new LXR-β modulators by in silico screening and biological evaluation. Temml, V.; Voss, C.; Dirsch, V.; Schuster, D. 5th ÖGMBT Annual Meeting and 5. Life Science Meeting of the Innsbruck Universities. Sep 25-27, Innsbruck, Austria
84) Computational design, synthesis and biological testing of novel telmisartan-based PPARγ agonists. Mauersberger, R.; Obermoser, V.; Schuster, D.; Gust, R. 5th ÖGMBT Annual Meeting and 5. Life Science Meeting of the Innsbruck Universities. Sep 25-27, Innsbruck, Austria
83) Pharmacophore-based virtual screening as a prioritization tool to assess mechanism-based cardiotoxic effects of small organic molecules. Schuster, D.; Edtbauer, M.; Kratz, J.M.; Mair, C.E.; Baburin, I.; Hering, S.; Rollinger, J.M. 49. Congress of the European Societies of Toxicology – Eurotox 2013, Sep 1-4, 2013, Interlaken, Switzerland
82) Pharmacophore-based virtual screening in the search for endocrine disrupting chemicals – successful case studies. Vuorinen, A.; Odermatt, A.; Schuster, D. 49. Congress of the European Societies of Toxicology – Eurotox 2013, Sep 1-4, 2013, Interlaken, Switzerland
81) Honokiol: a non-adipogenic partial PPARγ agonist from nature. Malainer, C.; Atanasov, A.G.; Wang, J.N.; Gu, S.P.; Bu, J.; Kramer, M.P.; Baumgartner, L.; Fakhrudin, N.; Ladurner, A.; Vuorinen, A.; Noha, S.M.; Schwaiger, S.; Rollinger, J.M.; Schuster, D.; Stuppner, H.; Dirsch, V.M.; Heiss, E.H. Drug Discovery and Selection: When Chemical Biology Meets Drug Design, Jul 3-5, 2013, Nice, France
80) Identification and investigation of novel LXR modulators. Voss, C.; Winekenstädde, D.; Temml, V.; Schuster, D.; Rollinger, J.M.; Stuppner, H.; Dirsch, V. Nuclear Receptors and Friends: Roles in Energy Homeostasis and Metabolic Dysfunction, Apr 3-8, 2013, Alpbach Congress Centrum, Alpbach, Austria
79) Discovery and characterization of honokiol from Magnolia bark as a novel PPARγ agonist. Atanasov, A.G.; Heiss, E.H.; Wang, J.N.; Gu, S.P.; Bu, J.; Kramer, M.P.; Wang, M.P.; Baumgartner, L.; Fakhrudin, N.; Ladurner, A.; Malainer, C.; Vuorinen, A.; Noha, S.M.; Schwaiger, S.; Rollinger, J.M.; Schuster, D.; Stuppner, H.; Dirsch, V.M. Nuclear Receptors and Friends: Roles in Energy Homeostasis and Metabolic Dysfunction, Apr 3-8, 2013, Alpbach Congress Centrum, Alpbach, Austria
78) Virtual screening as a strategy for the identification of xenobiotics disruting corticosteroid action. Vuorinen, A.; Nashev, L.G.; Praxmarer, L.; Chantong, B.; Cereghetti, D.; Winiger, R.; Schuster, D.; Odermatt. A. 2nd Congress on Steroid Research, Mar 10-12, 2013, Chicago, USA
77) Discovery of xenobiotics disrupting corticosteroid homeostasis by pharmacophore modeling and virtual screening. Vuorinen, A.; Nashev, L.G.; Praxmarer, L.; Chantong, B.; Cereghetti, D.; Winiger, R.; Schuster, D.; Odermatt, A. 4. Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, Austria
76) Inhibition modes of quinone compounds on 5-lipoxygenase. Temml, V.; Kutil, Z.; Landa, P.; Schuster, D. 4 .Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, Austria
75) Molecular docking of natural products characterized as partial activators of PPAR-γ: influence of charges for macromolecule modeling. Noha, S.M.; Vuorinen, A.; Malainer, C.; Atanasov, A.G.; Heiss, E.H.; Blunder, M.; Liu, X.; Kunert, O.; Dirsch, V.M.; Bauer, R.; Schuster, D. 4. Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, Austria
74) Prospective performance evaluation of different virtual screening tools for COX-activity prediction. Kaserer, T.; Temml, V.; Landa, P.; Schuster, D. 4.Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, Austria
73) Honokiol: a non-adipogenic PPARγ agonist from nature. Atanasov, A.G.; Heiss, E.H.; Wang, J.N.; Gu, S.P.; Bu, J.; Kramer, M.P.; Baumgartner, L.; Fakhrudin, N.; Ladurner, A.; Malainer, C.; Vuorinen, A.; Noha, S.M.; Schwaiger, S.; Rollinger, J.M.; Schuster, D.; Stuppner, H.; Dirsch, V.M. International Congress of the Society for Ethnopharmacology, Sep 2-6, 2012, Graz, Austria
72) Prospective performance evaluation of different virtual screening tools for COX-activity prediction. Kaserer, T.; Temml, V.; Landa, P.; Schuster, D. 19. Euro QSAR, Aug 26-30, 2012, Vienna, Austria
71) Molecular docking of natural products characterized as partial activators of PPAR-γ: influence of charges for macromolecule modeling. Noha, S.M.; Vuorinen, A.; Malainer, C.; Atanasov, A.G.; Heiss, E.H.; Blunder, M.; Liu, X.; Kunert, O.; Dirsch, V.M.; Bauer, R.; Schuster, D. 19. Euro QSAR, Aug 26-30, 2012, Vienna, Austria
70) Inhibition modes of quinone compounds on 5-lipoxygenase. Temml, V.; Kutil, Z.; Landa, P.; Schuster, D. 19. Euro QSAR, Aug 26-30, 2012, Vienna, Austria
69) Discovery of xenobiotics disrupting corticosteroid homeostasis by pharmacophore modeling and virtual screening. Vuorinen, A.; Nashev, L.G.; Praxmarer, L.; Chantong, B.; Cereghetti, D.; Winiger, R.; Schuster, D.; Odermatt, A. 19. Euro QSAR, Aug 26-30, 2012, Vienna, Austria
68) Identification of novel inhibitors of PTP1B by in silico and in vitro screening of natural products. Baumgartner, R.R.; Steindl, T.M.; Schuster, D.; Rollinger, J.M.; Wolber, G.; Stuppner, H.; Atanasov, A.G.; Heiss, E.H.; Dirsch, V.M. Stockholm 2012
67) Potential anxiolytics acting via the neuropeptide S receptor. Krautscheid, Y.; Noha, S.M.; Schuster, D.; Schaiger, S.; Sartori, S.; Singewald, N.; Stuppner, H. 60. International Congress on Natural Products Research, Jul 28 – Aug 1, 2012, New York City, USA
66) Discovery and characterization of polyacetylenes from Notopterygium incisum as novel selective partial PPARγ agonists. Malainer, C.; Blunder, M.; Fakhrudin, N.; Kramer, A.G.; Schinkowitz, A.; Liu, X.; Kunert, O.; Schuster, D.; Noha, S.; Heiss, E.H.; Dirsch, V.M.; Bauer, R. EMBO conference on Cellular Signaling & Molecular Medicine, May 25-29, 2012, Cavtat -Dubrovnik, Croatia
65) Plumericin isolated from Himatanthus sucuuba is a novel potent NF-κB inhibitor directly targeting IKK-β. Atanasov, A.G.; Fakhrudin, N.; Waltenberger, B.; Cabaravdic, M.; Heiss, E.H.; Noha, S.M.; Grzywacz, A.M.; Mihaly-Bison, J.; Schuster, D.; Breuss, J.M.; Rollinger, J.M.; Bochkov, V.; Stuppner, H.; Dirsch, V.M. EMBO conference on Cellular Signaling & Molecular Medicine, May 25-29, 2012, Cavtat -Dubrovnik, Croatia
64) Pharmacophore modeling of cyclooxygenase-2 in LigandScout and Discovery Studio – a comparison. Temml, V.; Kutil, Z.; Landa, P.; Schuster, D. 26. Molecular Modelling Workshop 2012, March 12-14, Erlangen, Germany
63) Refinement of pharmacophore models for inhibition of 11β-hydroxysteroid dehydrogenases, regulators of intracellular glucocorticoid concentrations. Vuorinen, A.; Fürstenberger, C.; Odermatt, A.; Schuster, D. 26. Molecular Modelling Workshop 2012, March 12-14, Erlangen, Germany
62) Identification of anti-diabetic triterpenes from Eriobotrya japonica inhibiting 11β-HSD1. Brandstötter, S.; Kratschmar, D.V.; Schuster, D.; Pfisterer, P.H.; Stuppner, H.; Wolber, G.; Odermatt, A.; Rollinger, J.M. 3. Lifescience_Meeting Innsbruck Universities 2011, September 23-24, Igls, Austria
61) Characterizing metalloenzyme (urease) interactions by STD NMR and molecular modeling. Khan, A.; Choudhary, I.; Schuster, D.; Wadood, A.; ur-Rahman, A. 3. Lifescience_Meeting Innsbruck Universities 2011, September 23-24, Igls, Austria
60) Benzazol-2-yl piperazine derivatives as 11β-hydroxysteroid dehydrogenase 1 inhibitors: synthesis and biological studies. Hofer, S.; Schernthanner, B.; Schuster, D.; Odermatt, A.; Easmon, J. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
59) Microsomal prostaglandin E2 synthase-1 (mPGES-1): pharmacophore modeling and virtual screening leading to novel acidic inhibitors. Waltenberger, B.; Wiechmann, K.; Bauer, J.; Markt, P.; Noha, S.M.; Wolber, G.; Rollinger, J.M.; Werz, O.; Schuster, D.; Stuppner, H. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
58) Pharmacophore models for 11β-hydroxysteroid dehydrogenases, pre-receptor regulators of local glucocorticoid concentrations. Vuorinen, A.; Fürstenberger, C.; Odermatt, A.; Schuster, D. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
57) Finding and analyzing the binding mode of new cyclooxygenase inhibitors with pharmacophore modeling. Temml, V.S.; Kutil, Z.; Landa, P.; Malik, J.; Dvorakova, M.; Marsik, P.; Kokoska, L.; Pribylova, M.; Vanek, T.; Schuster, D. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
56) Pharmacophore-based discovery of natural products as protein tyrosine phosphatase 1B (PTP1B) inhibitors. Schuster, D.; Baumgartner, R.R.; Steindl, T.M.; Rollinger, J.M.; Herdlinger, S.; Atanasov, A.G.; Heiss, E.H.; Dirsch, V.M. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
55) Discovery of a novel granzyme B inhibitor by pharmacophore- and docking-based virtual screening. Noha, S.M.; Wolber, G.; Stuppner, H.; Jahrdörfer, B.; Simmet, T.; Schuster, D. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
54) Development of novel PPARγ agonists based on the molecular modeling of telmisartan analogues. Mauersberger, R.; Schuster, D.; Gust R. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
53) Pharmacophore modeling of neuropeptide S receptor ligands. Krautscheid, Y.; Noha, S.M.; Schuster, D.; Sartori, S.; Singewald, N.; Schwaiger, S.; Stuppner H. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
52) A nuclear receptor as drugable target for natural products: in silico-guided discovery of FXR-agonistic triterpenes from Ganoderma lucidum. Grienke, U.; Mihály-Bison, J.; Schuster, D.; Afonyushkin, T.; Binder, M.; Guan, S.H.; Cheng, C.R.; Wolber, G.; Stuppner, H.; Guo, D.A.; Bochkov, V.N.; Rollinger, J. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, Innsbruck, Austria
51) New cerebrosides and hydroxylated fatty acids from TCM drugs. Rozema, E.; Popescu, R.; Sonderegger, H.; Uhlschmied, C.; Fakhrudin, N.; Reznicek, G.; Atanasov, A.G.; Heiss, E.H.; Bonn, G.K.; Schuster, D.; Urban, E.; Huck, C.W., Dirsch, V.M.; Kopp, B. 59. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research 2011, September 4-9, Antalya, Turkey
50) Binding mode predictions of catechol alkenyls for acetylcholinesterase inhibition. Adhami, H-R.; Linder, T.; Kaehlig, H.; Zehl, M.; Schuster, D.; Krenn, L. 15. International Congress Phytopharm 2011, July 25-27, Nuremberg, Germany
49) In vitro cyclooxygenase inhibition by natural quinones and possible mechanism of their action. Kutil, Z; Temml, V.; Landa, P.; Malik, J.; Kokoska, L.; Marsik, P.; Schuster, D.; Vanek, T.; Dvorakova, M. PharmSciFair 2011, June 13-17, Prague, Czech Republic
48) Development of human peroxidase inhibitors: a turning point in treatment of “autoenzyme-induced” diseases. Kubin, A.; Zederbauer, M.; Jessner, G.; Weber, C.; Meng, P.; Schuster, D.; Wolber, G.; Langer, T.; Furtmüller, P.G. 7. International Human Peroxidase Meeting 2011, May 22-25, Brussels, Belgium
47) Development of a 3D pharmacophore model for inhibitors of NF-κB activation by combining structure-derived information and bias from a set of potent inhibitors. Noha, S.M.; Atanasov, A.G.; Heiss, E.H.; Fakhrudin, N.; Grzywacz, A.; Dirsch, V.M.; Wolber, G.; Schuster, D. 25th Molecular Modeling Workshop 2011, April 4-6, 2011, Erlangen, Germany
46) Pharmacophore-based virtual screening for the identification of novel inhibitors of 17β-hydroxysteroid dehydrogenases type 3 and 5. Schuster, D.; Kowalik D.; Kirchmair, J.; Laggner, C.; Markt, P..; Aebischer-Gumy, C.; Möller, G.; Wolber, G.; Wilckens, T.; Langer, T.; Odermatt, A.; Adamski, J. Congress on Steroid Research, March 27-29, 2011, Chicago, USA
45) Biological assessment of novel glycyrrhetinic acid derivatives acting as selective inhibitors for 11β-hydroxysteroid dehydrogenase type 2. Kratschmar, D.V.; Vuorinen, A.; Da Cunha, T.; Wolber, G.; Classen-Houben, D.; Dobelhoff, O.; Schuster, D.; Odermatt, A. Congress on Steroid Research, March 27-29, 2011, Chicago, USA
44) In silico discovery of novel acidic microsomal prostaglandin E2 synthase 1 inhibitors. Waltenberger, B.; Wiechmann, K.; Schuster, D.; Wolber, G.; Rollinger, J.M.; Werz O., Stuppner, H. 2. Lifescience Meeting Innsbruck Universities, September 24-25, 2010, Igls, Austria
43) In silico toxicology predictions via pharmacophore-based virtual screening: the discovery of the UV filter benzophenone-1 as inhibitor of testosterone synthesis. Schuster, D.; Nashev, L.G.; Laggner, C.; Sodha, S.; Langer, T.; Wolber, G.; Odermatt, A. 2. Lifescience Meeting Innsbruck Universities, September 24-25, 2010, Igls, Austria
42) Development of a pharmacophore model for inhibitors of the NF-kB(p50)/DNA-interface. Noha, S.M.; Grzywacz, A.M.; Fakhrudin, N.; Schuster, D.; Heiss, E.H.; Atanasov, A.G.; Rollinger, J.M.; Dirsch, V.M.; Stuppner, H.; Wolber, G. 2. Lifescience Meeting Innsbruck Universities, September 24-25, 2010, Igls, Austria
41) Molecular modeling of telmisartan analogues as new PPARg agonists. Mauersberger, R.; Schuster, D.; Gust, R. 2. Lifescience Meeting Innsbruck Universities, September 24-25, 2010, Igls, Austria
40) Searching for small-molecule interactions sites in DNA-binding proteins. Case study: FOXO3a. Kaserer, T.; Markt, P.; Ausserlechner, M.J.; Schuster, D.; Obexer, P. 2. Lifescience Meeting Innsbruck Universities, September 24-25, 2010, Igls, Austria
39) Discovery of 11β-hydroxysteroid dehydrogenase 1 inhibiting triterpenes from Eriobotrya japonica by bioactivity-guided isolation and computational approaches. Kratschmar, D.V.; Rollinger, J.M.; Schuster, D.; Pfisterer, P.H.; Gumy, C.; Aubry, E.M.; Brandstötter, S.; Stuppner, H.; Wolber, G.; Odermatt, A. 3. Swiss Pharma Science Day, September 8, 2010, Basel, Switzerland
38) In silico toxicology predictions via pharmacophore-based virtual screening: the discovery of the UV-filter benzophenone-1 as inhibitor of testosterone synthesis. Nashev, L.G.; Schuster, D.; Laggner, C.; Sodha, S.; Langer, T.; Wolber, G.; Odermatt, A. 3. Swiss Pharma Science Day, September 8, 2010, Basel, Switzerland
37) Biological assessment of novel glycyrrhetinic acid derivatives acting as selective inhibitors for 11β-hydroxysteroid dehydrogenase type 2. Kratschmar, D.V.; Vuorinen, A.; Da Cunha, T. Wolber, G.; Classen-Houben, D.; Doblhoff, O.; Schuster, D.; Odermatt, A. 3. Swiss Pharma Science Day, September 8, 2010, Basel, Switzerland
36) In silico guided search for anti-viral properties of a natural methylenecyclopropane glucoside. Kainz, K.; Schuster, D.; Krenn, L. 58. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, August 29 - September 1, 2010, Berlin, Germany
35) In silico strategy for the identification of cyclooxygenase inhibitors from the Thai traditional medicinal mixture Prasaplai. Waltenberger, B.; Schuster, D.; Paramapojn, S.; Gritsanapan, W.; Wolber, G.; Rollinger, J.M.; Stuppner, H. 58. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, August 29 - September 1, 2010, Berlin, Germany
34) Acylated flavolol monorhamnosides from Eriobotrya japonica as XIAP BIR3 inhibitors revealed by in silico and HPLC-SPE-NMR techniques. Pfisterer, P.H.; Nokolovska-Coleska, Z.; Schyschka, L.; Schuster, D.; Rudy, A.; Wolber, G.; Vollmar, A.; Rollinger, J.; Stuppner, H. 58. International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, August 29 - September 1, 2010, Berlin, Germany
33) Bioactive fatty acids and cerebrosides from the TCM drug Arisaema sp. Rozema, E.; Fakhrudine, N.; Atanasov, A.G.; Schuster, D.; Heiss, E.H.; Sonderegger, H.; Krieg, C.; Gruber, C.W.; Urban, E.; Dirsch, V.M.; Bonn, G.K.; Kopp, B. Metabolomics 2010, June 27- July 1, 2010, Amsterdam RAI, The Netherlands
32) Discovery and mechanistic characterization of neolignans as PPAR-gamma agonists. Fakhrudin, N.; Ladurner, A.; Atanasov, A.G.; Heiss, E.H.; Baumgartner, L.; Markt, P.; Schuster, D.; Ellmerer, E.; Wolber , G.; Rollinger, J.M.; Dirsch, V.M. 35. FEBS Congress, June 26 – July 1, 2010, Gothenburg, Sweden
31) Identification of cyclooxygenase inhibitors from Prasaplai, a Thai traditional medicine, via virtual parallel screening. Waltenberger, B.; Schuster, D.; Paramapojn, S.; Gritsanapan, W.; Wolber, G.; Rollinger, J.M.; Stuppner, H. International Workshop “Drugs from Nature Targeting Inflammation”, April 8-10, 2010, Innsbruck, Austria
30) Discovery of novel cPLA2-a inhibitors using pharmacophore-based virtual screening. Noha, S.; Jazzar, B.; Seitz, T.; Schuster, D.; Rollinger, J.M.; Stuppner, H.; Werz, O.; Wolber, G. International Workshop “Drugs from Nature Targeting Inflammation”, April 8-10, 2010, Innsbruck, Austria
29) Anti-androgenic effects of the UV-filter benzophenone-1 by inhibition of 17b-hydroxysteroid dehydrogenase type 3. Nashev, L.; Schuster, D.; Laggner, C.; Sodha, S.; Langer, T.; Wolber, G.; Odermatt, A. Inaugural Symposium of the Swiss Centre for Applied Human Toxicity, November 19, 2009, University of Geneva, Geneva, Switzerland
28) Structure based modeling on liver X receptors. von Grafenstein, S.; Schuster, D.; Wolber, G. Lifescience Meeting Innsbruck Universities, September 18-19, 2009, Igls, Austria
27) Identification of cyclooxygenase inhibitors from Prasaplai, a Thai traditional medicine, via virtual parallel screening. Waltenberger, B.; Schuster, D.; Paramapojn, S.; Gritsanapan, W.; Wolber, G.; Rollinger, J.M.; Stuppner, H. Lifescience Meeting Innsbruck Universities, September 18-19, 2009, Igls, Austria
26) Structure based modeling on liver X receptors. von Grafenstein, S.; Schuster, D.; Wolber, G. 23. Darmstädter Molecular Modeling Workshop in Erlangen, September 6-7, 2009, Erlangen, Germany
25) Pharmacophore-guided discovery of IKK-b inhibitors. Noha, S.M.; Atanasov, A. G.; Schuster, D.; Heiss, E.H.; Fakhrudin, N.; Kirchmair, J.; Markt, P.; Dirsch, V.; Wolber, G. 21. Scientific Congress of the Austrian Pharmaceutical Society, April 16-18, 2009, Vienna, Austria
24) Optimized shape-focused virtual screening for enhanced enrichment rates. Kirchmair, J.; Distinto, S.; Markt, P.; Schuster, D.; Spitzer, G. M.; Liedl, K. R.; Langer, T., Wolber, G. 7. European Workshop in Drug Design, May 24- 30, 2009, Siena, Italy
23) Differences in binding of 18a- and 18b-glycyrrhetinic acid to 11b-hydroxysteroid dehydrogenase. Classen-Houben, D.; Schuster, D.; Odermatt, A.; Wolber, G.; Kueenburg, B. 18. International Symposium of the Journal of Steroid Biochemistry and Molecular Biology, September 18-21, 2008, Seefeld, Austria
22) Anti-androgenic effects of the UV-filter benzophenone-1 by inhibition of 17b-hydroxysteroid dehydrogenase type 3. Nashev, L. G.; Schuster, D.; Laggner, C.; Langer, T.; Wolber, G.; Odermatt, A. 18. International Symposium of the Journal of Steroid Biochemistry and Molecular Biology, September 18-21, 2008, Seefeld, Austria
21) Successful application of a combined 3D pharmacophore, 3D shape, and electrostatic similarity virtual screening workflow to discover novel PPAR agonists. Markt, P.; Petersen, R. K.; Flindt, E. N.; Kristiansen, K.; Kirchmair, J.; Spitzer, G.; Distinto, S.; Schuster, D.; Wolber, G.; Laggner, C.; Langer, T. 236. ACS National Meeting, August 17-21, 2008, Philadelphia, PA, USA
20) The performance of 3D shape-based virtual screening is not necessarily related to the quality of the query conformation. Kirchmair, J.; Distinto, S.; Markt, P.; Schuster, D.; Spitzer, G.; Wolber, G. 236. ACS National Meeting, August 17-21, 2008, Philadelphia, PA, USA
19) Pharmacophore modeling and virtual screening for 17b-hydroxysteroid dehydrogenase type 3 inhibitors. Schuster, D.; Kirchmair, H; Laggner, C.; Möller, G.; Wolber, G.; Wilckens, T.; Langer, T.; Odermatt, A.; Adamski, J. Workshop on Pre-Receptor Steroid Metabolism as Target for Pharmacological Treatment, May 26-28, 2008, Eibsee Hotel, Germany
18) Pharmacophore modeling and parallel screening for PPAR ligands. Markt, P.; Schuster, D.; Kirchmair, H.; Laggner, C.; Langer, T. 4. Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 28-29, 2007, Igls, Austria
17) How to improve structure-based pharmacophores by modeling the binding site shape. Grona, S.; Markt, P.; Kirchmair, J.; Schuster, D.; Langer, T.; Laggner, C. 4. Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 28-29, 2007, Igls, Austria
16) Deriving non-steroidal inhibitors of 17b-hydroxysteroid dehydrogenase type 1 by steroid-based pharmacophore modeling and virtual screening. Schuster, D.; Nashev, L. G.; Kirchmair, J.; Odermatt, A.; Langer, T. 4. Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 28-29, 2007, Igls, Austria
15) Steroid-based pharmacophore modeling and virtual screening to identify non-steroidal inhibitors of 17b-hydroxysteroid dehydrogenase type 1. Nashev, L. G.; Schuster, D.; Kirchmair, J.; Langer, T.; Odermatt, A. Annual Meeting of the Swiss Society of Pharmacology and Toxicology (SSPT), September 27-28, 2007, Berne, Switzerland
14) Computer-aided discovery of Smac-mimetics within the plant kingdom. Pfisterer, P. H.; Rollinger, J. M.; Schuster, D.; Langer, T.; Stuppner, H. 55. International Congress and Annual Meeting of the Society for Medicinal Plant Research, September 2-6, 2007, Graz, Austria
13) Refining pharmacophores for PPAR with information from the binding site shape. Grona, S.; Markt, P.; Kirchmair, J.; Schuster, D.; Langer, T.; Laggner, C. 21. Darmstädter Molecular Modelling Workshop in Erlangen, May 15-16, 2007, Erlangen, Germany
12) Statistical evaluation of Smac-mimetics predicted by pharmacophore-based virtual screening of natural product databases. Pfisterer, P. H.; Rollinger, J. M.; Schuster, D.; Langer, T.; Stuppner, H. IOCD – International Symposium on the Biology, Chemistry, Pharmacology, and Clinical Studies of Asian Plants, April 9-11, 2007, Surabaya, Indonesia
11) 17a-Hydroxylase, 17,20-lyase (CYP17). Generation of a special feature for pharmacophore modeling. Wallnöfer, H.; Laggner, C.; Schuster, D.; Spitzer, G.; Langer, T.; Liedl, K. 3. Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 29-30, 2006, Vill, Austria
10) Pharmacophore modeling for ligands of the three peroxisome proliferator-activated receptor subtypes. Markt, P.; Schuster, D.; Steindl, T.; Laggner, C.; Langer, T. 3. Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 29-30, 2006, Vill, Austria
9) Taspine – a potent acetylcholinesterase inhibiting alkaloid from Magnolia x soulangiana. Rollinger, J. M.; Baier, E.; Schuster, D.; Laggner, C.; Ellmerer, E. P.; Langer, T.; Stuppner, H. 3. Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 29-30, 2006, Vill, Austria
8) Pharmacophore-based activity profiling: a novel in silico parallel screening application. Steindl, T.; Schuster, D.; Laggner, C.; Langer, T. 16. European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling, September 9-17, 2006, Cruise Ship in the Mediterranean Sea
7) The discovery of new 11b-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening. Maurer, E.; Schuster, D.; Laggner, C.; Nashev, L.; Wilckens, T.; Langer, T.; Odermatt, A. 17. International Symposium of the Journal of Steroid Biochemistry & Molecular Biology, May 31 – June 3, 2006, Seefeld, Austria
6) Taspine – a potent acetylcholinesterase inhibiting alkaloid from Magnolia x soulangiana. Rollinger, J. M.; Baier, E.; Schuster, D.; Laggner, C.; Ellmerer, E. P.; Langer, T.; Stuppner, H. 19. Scientific Congress of the Austrian Pharmaceutical Society, April 20 – 22, 2006, Innsbruck, Austria
5) Entdeckung neuer 11b-Hydroxysteroid Dehydrogenase Typ 1 Inhibitoren mit Hilfe von Pharmakophormodellen und virtuellem Screening. Schuster, D.; Maurer, E.; Wilckens, T.; Odermatt, A.; Langer, T. 19. Scientific Congress of the Austrian Pharmaceutical Society, April 20 – 22, 2006, Innsbruck, Austria
4) Pharmacophore modeling for the prediction of compound activity on anti-targets. Case study: cytochrome P450 profiling. Schuster, D., Langer, T. 2. Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 30 – October 1, 2005, Vill, Austria
3) Pharmacophore modeling for the prediction of compound activity on anti-targets. Case study: the pregnane X receptor (PXR). Niederreiter (Schuster), D.; Langer, T. 15. European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling, September 5-10, 2004, Istanbul, Turkey
2) Pharmacophore modeling for the prediction of compound activity on anti-targets. Case study: the hERG potassium channel. Niederreiter (Schuster), D.; Langer, T. 18. Darmstädter Molecular Modelling Workshop in Erlangen, May 18-19, 2004, Erlangen, Germany
1) Pharmakophormodelling zur Voraussage von möglichen unerwünschten Arzneimittelwirkungen am Beispiel des hERG-Kanals. Niederreiter (Schuster), D.; Langer, T. 18. Scientific Congress of the Austrian Pharmaceutical Society, April 2003, Graz, Austria
Short Lectures
10) Pharmacophore model-based identification of environmental chemicals inhibiting hydroxysteroid dehydrogenases. Schuster, D. 3rd Congress on Steroid Research, Nov 15-18, 2015, Chicago (IL), USA
9) Pharmacophore-based virtual screening as a prioritization tool to assess mechanism-based cardiotoxic effects of small organic molecules. Schuster, D.; Edtbauer, M.; Kratz, J.M.; Mair, C.E.; Baburin, I.; Hering, S.; Rollinger, J.M. 49th Congress of the European Societies of Toxicology, Eurotox 2013, Sep 1-4, Interlaken, Switzerland
8) Finding hERG-blockers among natural products: virtual screening workflow and experimental validation of hits. Schuster, D.; Edtbauer, M.; Kratz, J.M.; Mair, C.E.; Baburin, I.; Hering, S.; Rollinger, J.M. Trends in natural products research: a young scientists meeting of PSE and ÖPhG, Jul 21-25, 2013, Obergurgl, Austria
7) Pharmacophore-guided elucidation of the active principle from natural compounds. Schuster, D.; Wolber, G. 58th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Aug 29 - Sep 1, 2010, Berlin, Germany
6) Pharmacophoric profiling for predicting bioactivities of natural products: possibilities and pitfalls. Schuster, D.; Wolber G. International Workshop Drugs from Nature Targeting Inflammation, Apr 8-10, 2010, Innsbruck, Austria
5) PharmXplorer. Schuster, D. Klausurtagung “Blended Learning – Blendung oder Chance?”, Oct 5-6, 2007, Obergurgl, Austria
4) Parallel pharmacophoric profiling for lead compound optimization. Case study: cytochrome P450 enzymes. Schuster, D.; Steindl, T. M.; Laggner, C.; Langer, T. 3rd Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 29-30, 2006, Vill, Austria
3) Parallel pharmacophoric profiling as lead optimization tool for the prediction of interactions via the cytochrome P450 enzyme family. Schuster, D.; Langer, T. 232nd ACS Meeting, September 10-14, 2006, San Francisco, CA, USA
2) Pharmacophore-based database mining for the discovery of novel cytochrome P450 17 and cytochrome P450 19 inhibitors. Schuster, D.; Palusczak, A.; Hartmann, R. W.; Langer, T. 19. Darmstädter Molecular Modelling Workshop in Erlangen, May 3-4, 2005, Erlangen, Germany
1) Pharmacophore modeling for selective, non-steroidal CYP17 and CYP19 inhibitors. Schuster, D.; Langer, T. 7th Congress of the World Association of Theoretically Oriented Chemists, January 16-21, 2005, Cape Town, South Africa
Invited Talks
34) Molekulares Docking. Schuster, D. Guest lecture at the TU Dresden, 7.6.2018, Dresden, Germany
33) The polypharmacology of chemicals targeting the endocrine system. Schuster, D. ALUMNI Meeting of the TU Dresden, Group Prof. Vollmer, Gohrisch, Germany, 12.9.2017
32) Die Rezeptor-Liganden-Beziehung in der Pharmazie (The receptor-ligand relationship in pharmacy). Schuster, D. PRO SCIENTIA Meeting 2017, Cloister Teplá, Czechia, 8.9.2017
31) Inhibition of 5-lipoxygenase – new aspects of an old target. Schuster, D. Institute Seminar at the Pharmacognosie, Departement Pharmacie, Université d’Angers, France, 19.7.2017
30) On the way to understanding and optimizing 5-lipoxygenase inhibition. Schuster, D. Seminar lecture, SONAS - Laboratoire de Chimie Organique, Angers, France, Nov 4, 2016
29) Making the most of complementary virtual screening approaches. Schuster, D. Symposium on the occasion of the emeritate of Prof. Marc DeMayer, University of Leuven, Belgium, Sep 23, 2016
28) Guest lecture: Computerbasierte Vorhersagen von Bioaktivität. Schuster, D. TU Dresden, Germany, 30.6.2016
27) Endocrine modulators among natural products: Identification and consequences for their use. Schuster, D. Biological Colloquium, 28.6.2016, Technical University of Dresden, Germany
26) Bringing together compounds and their biological targets using an in-silico driven approach. Schuster, D. Institute Seminar im Pharmaceutical Chemistry, University of Graz, Graz, Austria, Apr 28, 2016
25) Identifying food and food additives interfering with hormone homeostasis. Schuster, D. Institute Seminar in Biological and Environmental Sciences, University of Jyväskylä, Jyväskylä, Finland, Nov 26, 2015
24) Environmental chemicals disturbing hormone homeostasis: pharmacophore-based identification and examples. Schuster, D. National Doctoral Program in Informational and Structural Biology (ISB) 2015 Winter School, Levi, Finland, Nov 23-25, 2015
23) Modeling enzyme function and inhibition. Schuster, D. Seminars in Molecular Toxicology, University of Basel, Basel, Switzerland, Nov 2, 2015
22) Choosing the right in silico tools for your research questions. Schuster, D. Minisymposium Computational Structural Biology, University of Vienna, Vienna, Austria, Oct 30, 2015
21) In silico bioactivity predictions of nature-derived compounds.International Summer School: Plant Derived Polyphenoles as Drug Leads, Technical University of Dresden, Dresden, Germany, Oct 6, 2015
20) 3D Moleküldesign: vom Finden und Optimieren neuer Wirkstoffe. Schuster, D. 13. Europäischer Chemielehrer/innenkongress, Innsbruck, Austria, Apr 9, 2015
19) Virtual bioactivity profiling of natural products: principles and case studies.Institue Seminar at the Institute of Experimental Botany, Academy of Sciences, Prague, Czech Republic, Dec 4, 2014
18) In silico bioactivity profiling: successes and challenges.Seminars in Drug Discovery and Development, Department of Pharmaceutical Sciences, Pharmacenter, University of Basel, Switzerland, Nov 19, 2014
17) Virtual screening in natural product research: principles and case studies.Institute Seminar at the Faculty of Pharmaceutical Sciences of Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, Brazil, May 8, 2014
16) Virtual screening for bioactivity predictions: basics and applications in lead discovery and toxicity assessment.Institute Seminar at the Department of Pharmaceutical Sciences, Postgraduate Program, Universidade Federal de Santa Catarina, Florianópolis, Brazil, Apr 23, 2014
15) Interaction of Carthamus tinctorius lignin arctigenin with the binding site of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase. Schuster, D.; Temml, V.; Kühnl, S.; Schwaiger, S.; Stuppner, H.; Fuchs, D. 33rd International Winter-Workshop, Clinical, Chemical and Biochemical Aspects of Pteridines and Related Topics, Innsbruck, Austria, Feb 25, 2014
14) Side effect predictions using pharmacophore models - General concept and case study on hERG blockers. Schuster, D.; Edtbauer, M.; Müller-Kratz, J.; Mair, C.E.; Baburin, I.; Hering, S.; Rollinger, J.M. Institute Seminar, Freie Universität Berlin, Institute of Pharmaceutical Chemistry, Berlin, Germany, Oct 28, 2013
13) Molecular modeling of 5-lipoxygenase inhibitors. Temml, V.; Kutil, Z.; Landa, P.; Schuster, D. Institute Seminar, University of Jena, Institute of Pharmaceutical Chemistry, Jena, Germany, Feb 20, 2012
12) Pharmacophore-based virtual screening: concept, setup and validation. Schuster, D. Institute Seminar, University of Jena, Institute of Pharmaceutical Chemistry, Jena, Germany, Feb 20, 2012
11) Pharmacophore models for predicting endocrine disrupting effects of xenobiotics: concept and case studies on steroid modulating enzymes. Schuster, D. Endocrine Disruptors 2012, Munich, Germany, Feb 14-15, 2012
10) Computer-based predictions of natural compound bioactivities: Concept and recent success stories. Schuster, D. PharmSciFair, Prague, Czech Republic, Jun 16, 2011
9) Toxicity prediction of drug candidates and environmental chemicals. Schuster, D. Seminar in Molecular Toxicology, University of Basel, Basel, Switzerland, May 10, 2010
8) Virtual screening – basics and applications. Schuster, D. Seminar series “Computational life sciences”, University of Vienna, Vienna, Austria, Jan 30, 2009
7) Life-long learning: E-learning examples from the PharmXplorer platform. Schuster, D. 2nd European Workshop on Computer-Aided Learning in the Pharmaceutical Sciences, Vienna, Austria, Nov 6-7, 2008
6) Pharmacophore modeling and virtual screening for 11β-HSD inhibitors. Schuster, D. ASPEX Meeting, Kalte Kuchl, Austria, Jun 12-13, 2008
5) PharmXplorer – an education and information exchange platform for life sciences. Schuster, D. 1st Cancer Research Campus Switzerland, Zürich, Switzerland, Jan 25-26, 2008
4) Pharmaceutical e-learning at the University of Innsbruck. Schuster, D. 1st European Workshop on Computer-Aided Learning in the Pharmaceutical Sciences, Vienna, Austria, Sep 24-25, 2007
3) Application of neural networks for finding new CYP2C9 and acetylcholinesterase inhibitors. Schuster, D. CCC Erlangen, Institute of Organic Chemistry, University of Erlangen-Nürnberg, Germany, Nov 28, 2006
2) Data-mining tools for the discovery of bioactive natural products. Rollinger, J. M.; Schuster, D. CCC Erlangen, Institute of Organic Chemistry, University of Erlangen-Nürnberg, Germany, Jan 10, 2006
1) Pharmakophormodelling für CYP 17 und CYP 19 Inhibitoren. Schuster, D. University of Saarland, Saarbrücken, Germany, Apr 25,2005
Other Publications
3) Umweltchemikalien unter der Lupe. Schuster, D.; Odermatt, A. GIT Laborfachzeitschrift,2015,59,47-49
2) Molecular Modeling. Schuster, D. Drug Discovery Today Newsletter, Featured Editorial, Apr 26, 2012
1) Computergestütztes Drug Design in der Arzneistoffentwicklung. Schuster, D. Management und Krankenhaus,2011, 12, 13
PhD Thesis
Pharmacophore Modeling for Targets Involved in the Metabolic Pathway
Diploma Thesis
Why Drugs Fail – A Study of Side Effects in New Chemical Entities
