Computer-Aided Molecular Design Group

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10:00 bis 11:00

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 Innrain 80/82,

A-6020 Innsbruck

Daniela.Schuster@uibk.ac.at

+43-512-507-58253

+43-512-507-58299

Video (German)

Research
Interests

Methods development: Pharmacophore-based parallel screening

In silico activity profiling of natural products

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

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)

8^th European Workshop in Drug Design, Certosa di Pontignano, Siena, Italy, May 22 – 28 2011 (LigandScout Workshop)

4^th Summer School on Drug Design, Vienna, Austria, September 16-21, 2007 (LigandScout Workshop)

6^th Summer School on Drug Design, Vienna, Austria, September 11-16, 2011 (LigandScout Workshop)

Identification of anti-inflammatory compounds from synthetic and natural origin:

- 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)

Faculty Commissioner for the Anniversary of the University of Innsbruck in 2019

Poster Award (2^nd 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 (3^rd 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 (1^st 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 (3^rd 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:

 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, e-pub ahead of print, 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, e-pub ahead of print, 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, e-pub ahead of print, 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 first dual 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, e-pub ahead of print, 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

93) hERG channel blocking ipecac alkaloids identified by combined in silico - in vitro screening. Kratz, J.M.; Mair, C.E.; Oettl, S.K.; Saxena, P.; Scheel, O.; Schuster, D.; Hering, S.; Rollinger, J.M. Planta Medica, 2016, 82(11-12), 1009-1015, doi: 10.1055/s-0042-105572

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

88) Drugs from nature targeting inflammation (DNTI) - a successful Austrian interdisciplinary network project. Waltenberger, B.; Atanasov, A.G.; Heiss, E.H.; Bernhard, D.; Rollinger, J.M.;  Breuss, J.M.; Schuster, D.; Bauer, R.; Kopp, B.; Franz, C.; Bochkov, V.; Mihovilovic, M.D.; Dirsch, V.M.; Stuppner, H. Monatshefte für Chemie - Chemical Monthly, 2016, 147 (3), 479-491, doi: 10.1007/s00706-015-1653-y

87) Pharmacophore models and pharmacophore-based virtual screening: Concepts and applications exemplified on hydrosysteroid dehydrogenases. Kaserer, T.; Beck, K.R.; Akram, M.; Odermatt, A.; Schuster, D. Molecules, 2015, 20 (12), 22799-22832, doi: 10.3390/molecules201219880

86) Discovery and resupply of pharmacologically active plant-derived natural products: A review. Atanasov, A.G.; Waltenberger, B.; Pferschy-Wenzig, E.M.; Linder, T.; Wawrosch, C.; Uhrin, P.; Temml, V.; Wang, L.; Schwaiger, S.; Heiss, E.H.; Rollinger, J.M.; Schuster, D.; Breuss, J.M.; Bochkov, V.; Mihovilovic, M.D.; Kopp, B.; Bauer, R.; Dirsch, V.M.; Stuppner, H. Biotechnology Advances, 2015, 33(8), 1582-1614, doi: 10.1016/j.biotechadv.2015.08.001

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

80) Pistacia lentiscus var. Chia oleoresin: virtual screening and in-vitro 11β-hydroxysteroid dehydrogenase inhibition. Vuorinen, A.; Seibert, J.; Rollinger, J.M.; Odermatt, A.; Schuster, D.; Assimopoulou, A. Planta Medica, 2015, 81(6), 525-532, doi: 10.1055/s-0035-1545720

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

72) Natural product agonists of peroxisome proliferator-activated receptor gamma (PPARγ): A review. Wang, L.; Waltenberger, B.; Pferschy-Wenzig, E.M.; Blunder, M.; Liu, X.; Malainer, C.; Blazevic, T.; Schwaiger, S.; Rollinger, J.M.; Heiss, E.H.; Schuster, D.; Kopp, B.; Bauer, R.; Stuppner, H.; Dirsch, V.M.; Atanasov, A.G. Biochemical Pharmacology, 2014, 92(1), 73-89, doi: 10.1016/j.bcp.2014.07.018

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

60) Lignans from Carthamus tinctorius suppress tryptophan breakdown via indoleamine 2,3-dioxygenase. Kuehnl, S.; Schroecksnadel, S.; Temml, V.; Gostner, J.M.; Schennach, H.; Schuster, D.; Schwaiger, S.; Rollinger, J.M.; Fuchs, D.; Stuppner, H. Phytomedicine, 2013, 20(13), 1190-1195, doi: 10.1016/j.phymed.2013.06.006

59) Synthesis and biological studies of benzazol-2-yl piperazine sulfonamides as 11β-hydroxysteroid dehydrogenase 1 inhibitors. Hofer, S.; Kratschmar, B.V.; Schernthanner, B.; Vuorinen, A.; Schuster, D.; Odermatt, A.; Easmon, J. Bioorganic and Medicinal Chemistry Letters, 2013, 23(19), 5379-5400, doi: 10.1016/j.bmcl.2013.07.047 

58) Formation of threohydrobupropion from bupropion is dependent on 11β-hydroxysteroid dehydrogenase 1. Meyer, A.; Vuorinen, A.; Zielinska, A.E.; Strajhar, P.; Lavery, G.G.; Schuster, D.; Odermatt, A. Drug Metabolism & Disposition, 2013, 41(9), 1671-1678, doi: 10.1124/dmd.113.052936

57) Honokiol: A partial pan-PPARγ agonist from nature. Atanasov, A.G.; 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.; Heiss, E.H. Biochimica et Biophysica Acta - General Subjects, 2013, 1830(10), 4813-4819, doi: 10.1016/j.bbagen.2013.06.021

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

54) Polyacetylenes from Notopterygium incisum - new selective partial agonists of peroxisome proliferator-activated receptor-gamma. Atanasov, A.G.; Blunder, M.; Fakhrudin, N.; Noha, S.M.; Malainer, C.; Kramer, M.P.; Liu, X.; Schinkovitz, A.; Heiss, E.H.; Schuster, D.; Bauer, R.; Dirsch, V.M. PLoS ONE, 2013, 8(4), e61755, doi: 10.1371/journal.pone.0061755

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 of xenobiotics 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 11 β-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

33) Discovery of a novel IKK- β inhibitor by ligand-based virtual screening techniques. Noha, S.M.; Atanasov, A.G.; Schuster, D.; Markt, P.; Fakhrudin, N.; Heiss, E.H.; Schrammel, O.; Rollinger, J.M.; Stuppner, H.; Dirsch, V.M.; Wolber, G. Bioorganic & Medicinal Chemistry Letters, 2011, 21, 577-583, doi: 10.1016/j.bmcl.2010.10.051

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

27) 11β-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches. Rollinger, J.M.; Kratschmar, D.V.; Schuster, D.; Pfisterer, P.; Gumy, C.; Aubry E.M.; Brandstötter, S.; Ellmerer, E.P.; Stuppner, H.; Wolber, G.; Odermatt, A. Bioorganic & Medicinal Chemistry, 2010, 18, 1507-1515, doi: 10.1016/j.bmc.2010.01.010

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

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

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

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 Abstracts 2017, 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

24) The 'lotus leave diet' - a life-threatening experience? hERG channel blocking aporphine alkaloids from Nelumbo nucifera Gartn. Grienke, U.; Mair, C.E.; Saxena, P.; Kratz, J.M.; Baburin, I.; Schuster, D.; Hering, S.; Rollinger, J.M. Planta Medica, 2014, 80 (16), SL45, doi: 10.1055/s-0034-1394533

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 Activity 2014, 2 (Suppl. 1), A1.38

22) 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. Planta Medica, 2014, 80 (16), P1L145, doi: 10.1055/s-0034-1394802

21) Interaction of Carthamus tinctorius lignin arctigenin with the binding site off tryptophan-degrading enzyme indoleamine 2,3-dioxygenase. Schuster, D.; Temml, V.; Kuehnl, S.; Schwaiger, S.; Stuppner, H.; Fuchs, D. Pteridines 2014, 25 (1), 27-28, doi: 10.1515/pterid-2014-0004

20) Discovery and characterization of honokiol from Cortex Magnoliae as a novel promising anti-diabetic lead. Atanasov, A.G.; Heiss, E.H.; Wang, J.N.; Gu, S.P.; Bu, J.; Malainer, C.; Wang, L.; Fakhrudin, N.; Kramer, M.P.; Baumgartner, L.; Ladurner, A.; Vuorinen, A.; Noha, S.M.; Schwaiger, S.; Rollinger, J.M.; Schuster, D.; Stuppner, H.; Dirsch, V.M. European Journal of Integrative Medicine 2014, 6, 126, doi: 10.1016/j.eujim.2013.12.004

19) 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. Toxicology Letters 2013, S221, S84, doi: 10.1016/j.toxlet.2013.05.095

18) Pharmacophore-based virtual screening in the search for endocrine disrupting chemicals - successful case studies. Vuorinen, A.; Odermatt, A.; Schuster, D. Toxicology Letters 2013, S221, S84-S85, doi: 10.1016/j.toxlet.2013.05.096

17) Pharmacophore-based identification of novel hERG channel blockers of natural origin - Development of a virtual screening workflow and experimental validation. Kratz, J.M.; Edtbauer, M.; Mair, C.E.; Hering, S.; Schuster, D.; Rollinger, J.M. Planta Medica 2013, 79, SL25, doi: 10.1055/s-0033-1351851

16) Potential anxiolytics acting via the neuropeptide S-receptor. Krautscheid, Y.; Noha, S.M.; Schuster, D.; Schwaiger, S.; Sartori, S.; Singewald, N.; Stuppner, H. Planta Medica 2012, 78, PD137

15) 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. Planta Medica 2011, 77(12), 1236

14) In silico approaches to identify FXR-including constituents from Ganoderma lucidum - the Chinese mushroom of immortality. Grienke, U.; Mihály-Bison J.; Schuster, D.; Guo, D.A.; Guan, S.H.; Cheng, C.R.; Bochkov, V.N.; Binder, B.R.; Wolber, G.; Stuppner, H.; Rollinger, J.M. Planta Medica 2011, 77(12), 1243-1244

13) Biological assessment of novel glycyrrhetinic acid derivatives acting as selective inhibitors for 11b-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 & Molecular Biology 2011, 126S, e122

12) Pharmacophore-based virtual screening for identification of novel inhibitors of 17beta-hydroxysteroid dehydrogenase 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. Journal of Steroid Biochemistry & Molecular Biology 2011, 126S, e117

11) 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. FEBS Journal 2010, 277 (Suppl. 1), 68-69

10) In silico guided search for anti-viral properties of a natural methylenecyclopropane glucoside. Kainz, K.; Schuster, D.; Krenn, L. Planta Medica 2010, 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 Medica 2010, 76, 1181

8) Pharmacophore-guided elucidation of the active principle from natural compounds. Schuster, D.; Wolber, G. Planta Medica 2010, 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 Medica 2010, 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 Medica 2010, 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 Medica 2010, 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 Pharmaceutica 2009, 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 Medica 2008, 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 Medica 2007, 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 Medica 2007, 72, 962-962

Posters

119) 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 (ÖPhG), University of Innsbruck, Austria, 20-22.4.2017

118) Inhibition of 11β-hydroxysteroid dehydrogenase 2 by the fungicides itraconazol and posaconazole. Beck, K.R.; Bächler, M.; Klusonova, P.; Vuorinen, A.; Schuster, D.; Odermatt, A. 52nd Congress of the European Societies of Toxicology (EUROTOX), Sep 4-7, 2016, Sevilla, Spain

117) Discovery of novel benzoquinones 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. 24th EFMC International Symposium on Medicinal Chemistry, Aug 28 - Sep 1, Manchester, UK

116) 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, Apr 21, 2016, Bern, Switzerland

115) An investigator's guide to the reduction of false positive ADME data on natural products. Hochleitner, J.; Naschberger, M.; Ueberall, M.; Gostner, J.M.; Schuster, D.; Ueberall, F. Summer School "Polyphenols as Drug Leads", Oct 4-9, 2015, Dresden, Germany and Life Science Innsbruck PhD Symposium, Mar 31-Apr 1, 2016, Innsbruck, Austria

114) Computer-aided discovery of novel 17β-hydroxysteroid dehydrogenase type 4 (17β-HSD4) inhibitors. Kaserer, T.; Vuorinen, A.; Moeller, G.; Adamski, J.; Schuster, D. 3rd Congress on Steroid Research, Nov 15-18, Chicago, USA

113) 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. 3rd Congress on Steroid Research, Nov 15-18, Chicago, USA

112) Inhibition of 11beta-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole. Beck, K.; Klusonova, P.; Vuorinen, A.; Schuster, D.; Odermatt, A. 3rd Congress on Steroid Research, Nov 15-18, Chicago, USA

111) 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, Oct 5-6, Cambridge, UK and YLS Symposium 2015: Modeling approaches in molecular signalling, Nov 13, 2015, London, UK

110) 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), Sep 23-25, 2015, Düsseldorf, Germany

109) 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. 63rd International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Aug 23-27, 2015, Budapest, Hungary

108) 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. 63rd International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Aug 23-27, 2015, Budapest, Hungary

107) Pharmacophore Modeling and virtual screening to discover cytochrome P450 17 inhibitors among environmental chemicals. Akram, M.; Schuster, D. 29th Molecular Modeling Workshop, Mar 9-11, 2015, Erlangen, Germany

106) 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. 29th Molecular Modeling Workshop, Mar 9-11, 2015, Erlangen, Germany

105) Molecular modeling of cytochrome P450 17 inhibitors for predicting the toxic effects of environmental chemicals. Akram, M.; Schuster, D. MCBO Science Day and 7th Lifescience Day, Feb 27, 2015, Innsbruck, Austria

104) 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, Feb 27, 2015, Innsbruck, Austria and 29th Molecular Modeling Workshop, Mar 9-11, 2015, Erlangen, Germany

103) 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, Nov 13-14, 2014, Vienna, Austria

102) 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, Nov 13-14, 2014, Vienna, Austria

101) 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, Nov 13-14, 2014, Vienna, Austria

100) 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, Nov 13-14, 2014, Vienna, Austria

99) 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. 20th Scientific Symposium of the Austrian Pharmaceutical Society, APHAR 2014, Sep 26-27, 2014, Innsbruck, Austria

98) 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. 2nd Congress of the Brazilian Association of Pharmaceutical Sciences, Sep 24-27, 2014, Búzios (RJ), Brazil

97) 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. 6th Lifescience_Meeting, Sep 24-25, 2014, Innsbruck, Austria

96) 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. 6th Lifescience_Meeting, Sep 24-25, 2014, Innsbruck, Austria

95) Design and synthesis of benzimidazole derivatives as potential nuclear receptor alternate-site modulators for estrogen receptor α. Fahrner, N.; Gibitz-Eisath, N.; Noha, S.; Schuster, D.; Gust, R. 6th Lifescience_Meeting, Sep 24-25, 2014, Innsbruck, Austria

95) Hydroxysteroid dehydrogenase inhibitors as potential endocrine disrupting agents. Akram, M.; Vuorinen, A.; Schuster, D. 6th Lifescience_Meeting, Sep 24-25, 2014, Innsbruck, Austria

94) 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. 50th Congress of the European Societies of Toxicology - Eurotox 2014, Sep 7-10, 2014, Edinburgh, Scotland

93) Ligand-based pharmacophore modeling and virtual screening for novel 17β-HSD2 inhibitors. Vuorinen, A.; Engeli, R.; Meyer, A.; Bachmann, F.; Schuster, D.; Odermatt, A. 20th EuroQSAR. Understanding Chemical-Biological Interactions. Aug 31-Sep 4, 2014, St. Petersburg, Russia

92) 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. 20th EuroQSAR. Understanding Chemical-Biological Interactions. Aug 31-Sep 4, 2014, St. Petersburg, Russia

91) 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. 62nd International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Aug 31-Sep 4, 2014, Guimarães, Portugal

90) 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. 4th Meeting of the Paul Ehrlich MedChem Euro-PhD Network, Jun 20-22, 2014, Hradec Králové, Czech Republic

89) 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. 28th Molecular Modeling Workshop, Mar 17-19, 2014, Erlangen, Germany

88) Molecular modeling of 11β-hydroxysteroid dehydrogenase type 2 inhibition, glucocorticoid antagonism, and mineralcorticoid agonism for predicting chronic toxic effects of phytochemicals. Akram, M.; Vuorinen, A.; Rollinger, J.M.; Schuster, D. 28th Molecular Modeling Workshop, Mar 17-19, 2014, Erlangen, Germany

87) Inhibition of 5-lipoxygenase, cyclooxygenase-1 and -2 by natural stilbenes. Landa, P.; Kutil, 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

86) 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, Oct 9-11, 2013, Freiburg, Germany

85) Design of nuclear receptor alternate-site modulators - targeting the co-regulator binding site of the estrogen receptor. Fahrner, N.; Follia, V.; Noha, S.M.; Schuster, D.; Gust, R. 5th ÖGMBT Annual Meeting and 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria

84) 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 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria

83) 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 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria and 3rd Symposium SFB-TRR 58, Fear, Anxiety, Anxiety Disorders, Oct 11-13, 2013, Hamburg, Germany

82) 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.; Rollinger, J.M. 5th ÖGMBT Annual Meeting and 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria

81) 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 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria, and 28th Molecular Modeling Workshop, Mar 17-19, 2014, Erlangen, Germany

80) 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 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria

79) 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 5th Life Science Meeting of the Innsbruck Universities, Sep 25-27, 2013, Innsbruck, Austria

78) 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, 2013, Interlaken, Switzerland

77) Pharmacophore-based virtual screening in the search for endocrine disrupting chemicals - successful case studies. Vuorinen, A.; Odermatt, A.; Schuster, D. 49th Congress of the European Societies of Toxicology - Eurotox 2013, Sep 1-4, 2013, Interlaken, Switzerland

76) 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, Austria

75) 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, Austria and 2nd Vascular Biology Meeting, Jan 24, 2014, Vienna, Austria

74) Virtual screening as a strategy for the identification of xenobiotics disrupting 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

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. 13th International Congress of the Society for Ethnopharmacology, Sep 2-6, 2012, Graz, Austria and Drug Discovery and Selection: When Chemical Biology Meets Drug Design, Jul 3-5, 2013, Nice, France

72) Prospective performance evaluation of different virtual screening tools for COX-activity prediction. Kaserer, T.; Temml, V.; Landa, P.; Schuster, D. 19th Euro QSAR, Aug 26-30, 2012, Vienna, Austria and 4th Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, 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. 19th Euro QSAR, Aug 26-30, 2012, Vienna, Austria and 4th Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, Austria

70) Inhibition modes of quinone compounds on 5-lipoxygenase. Temml, V.; Kutil, Z.; Landa, P.; Schuster, D. 19th Euro QSAR, Aug 26-30, 2012, Vienna, Austria and 4th Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, 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. 19th Euro QSAR, Aug 26-30, 2012, Vienna, Austria and 4th Life Science Meeting Innsbruck Universities, Sep 27-28, 2012, Igls, 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. 2012, Stockholm, Sweden

67) Potential anxiolytics acting via the neuropeptide S receptor. Krautscheid, Y.; Noha, S.M.; Schuster, D.; Schwaiger, S.; Sartori, S.; Singewald, N.; Stuppner, H. 60th International Congress on Natural Products Research, Jul 28 – Aug 1, 2012, New York, 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 and Metabolism 2014: Alterations of metabolic pathways as therapeutic targets, Jan 29-31, 2014, Esch-sur-Alzette, Luxembourg

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.; 26th Molecular Modelling Workshop, March 12-14, 2012, Erlangen, Germany

63) Refinement of pharmacophore models for inhibition of 11b-hydroxysteroid dehydrogenases, regulators of intracellular glucocorticoid concentrations. Vuorinen, A.; Fürstenberger, C.; Odermatt, A.; Schuster, D. 26th Molecular Modelling Workshop, March 12-14, 2012, 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. 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, Igls, Austria

61) Characterizing metalloenzyme (urease) interactions by STD NMR and molecular modeling. Khan, A.; Choudhary, I.; Schuster, D.; Wadood, A.; Hofer, T.S.; ur-Rahman, A. 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, 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, 2011, 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, 2011, 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, 2011, Innsbruck, Austria and 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, Igls, 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, 2011, Innsbruck, Austria and 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, Igls, Austria

56) Pharmacophore-based discovery of natural products as protein tyrosine phosphatase 1B (PTP1B) inhibitors. Schuster, D.; Baumgartner, R.R.; Steindl, T.M.; Herdlinger, S.; Rollinger, J.M.; Atanasov, A.G.; Heiss, E.H.; Dirsch, V.M. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, 2011, Innsbruck, Austria and 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, Igls, 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, 2011, Innsbruck, Austria and 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, Igls, 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, 2011, 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, 2011, 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.M. Joint Meeting of the Austrian and German Pharmaceutical Societies 2011, September 20-23, 2011, Innsbruck, Austria and 3rd Lifescience_Meeting Innsbruck Universities, September 23-24, 2011, Igls, 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. 59th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, September 4-9, 2011, 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. 15th International Congress Phytopharm, July 25-27, 2011, 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, June 13-17, 2011, 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. 7th International Human Peroxidase Meeting 2011, May 22-25, 2011, Brussels, Belgium 

47) Development of a 3D pharmacophore model for inhibitors of NF-kB 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, 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 of Steroid Research, March 27-29, 2011, Chicago, USA

45) Biological assessment of novel glycyrrhetinic adic 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. 2nd 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. 2nd 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. 2nd 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. 2nd 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. 2nd 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. 3rd 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. 3rd 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. 3rd 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. 58th 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. 58th 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. 58th 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. 35th 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.; Stuppner, H. International Workshop Drugs from Nature Targeting Inflammation, April 8-10, 2010, Innsbruck, Austria

30) Discovery of novel cPLA₂-α inhibitors using pharmacophore-based virtual screening. Noha, S.; Jazzar, B.; Seitz, T.; Schuster, D.; Rollinger, J.; 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 17β-hydroxysteroid dehydrogenase type 3. Nashev, L.; Schuster, D.; Laggner, C.; Sodha, S.; Langer, T.; Wolber, G.; Odermatt, A. Inaugural Symposium oft he 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. 23rd Darmstädter Molecular Modeling Workshop in Erlangen, September 6-7, 2009, Erlangen, Germany

25) Pharmacophore-guided discovery of IKK-β inhibitors. Noha, S.; Atanasov, A. G.; Schuster, D.; Heiss, E.; Fakhrudin, N.; Kirchmair, J.; Markt, P.; Dirsch, V.; Wolber, G. 21st 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. 7th European Workshop in Drug Design, May 24- 30, 2009, Siena, Italy

23) Differences in binding of 18α- and 18β-glycyrrhetinic acid to 11β-hydroxysteroid dehydrogenase. Classen-Houben, D.; Schuster, D.; Odermatt, A.; Wolber, G.; Kueenburg, B. 18th 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 17β-hydroxysteroid dehydrogenase type 3. Nashev, L. G.; Schuster, D.; Laggner, C.; Langer, T.; Wolber, G.; Odermatt, A. 18th 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. 236th 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. 236th ACS National Meeting, August 17-21, 2008, Philadelphia, PA, USA

19) Pharmacophore modeling and virtual screening for 17β-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. 4th 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. 4th Annual Meeting of the Center of Molecular Biosciences Innsbruck (CMBI), September 28-29, 2007, Igls, Austria

16) Deriving non-steroidal inhibitors of 17β-hydroxysteroid dehydrogenase type 1 by steroid-based pharmacophore modeling and virtual screening. Schuster, D.; Nashev, L. G.; Kirchmair, J.; Odermatt, A.; Langer, T. 4th 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 17β-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. 55th 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. 21st 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) 17α-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. 3rd 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. 3rd 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. 3rd 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. 16th European Symposium on Quantitative Structure-Activity Relationships & Molecular Modelling, September 9-17, 2006, Cruise Ship in the Mediterranean Sea

7) The discovery of new 11β-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. 17th 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. 19th Scientific Congress of the Austrian Pharmaceutical Society, April 20 – 22, 2006, Innsbruck, Austria

5) Entdeckung neuer 11β-Hydroxysteroid Dehydrogenase Typ 1 Inhibitoren mit Hilfe von Pharmakophormodellen und virtuellem Screening. Schuster, D.; Maurer, E.; Wilckens, T.; Odermatt, A.; Langer, T. 19th 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. 2nd 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, D.; Langer, T. 15th 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, D.; Langer, T. 18th 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, D.; Langer, T. 18th Scientific Congress of the Austrian Pharmaceutical Society, April 2003, Graz, Austria

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

28) On the way to understanding and optimizing 5-lipoxygenase inhibition. Schuster, D. Seminar lecture, SONAS - Laboratoire de Chimie Organique, Angers, France, Nov 4, 2016

27) 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

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

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

Why Drugs Fail – A Study of Side Effects in New Chemical Entities