D. Schuster

发表

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

S. Noha, A. Atanasov, D. Schuster, 2011, Bioorganic & medicinal chemistry letters.

Pharmacophore Modeling and Virtual Screening for Novel Acidic Inhibitors of Microsomal Prostaglandin E2 Synthase-1 (mPGES-1)

O. Werz, S. Noha, D. Schuster, 2011, Journal of medicinal chemistry.

Catechol alkenyls from Semecarpus anacardium: acetylcholinesterase inhibition and binding mode predictions.

M. Zehl, D. Schuster, H. Adhami, 2012, Journal of ethnopharmacology.

Discovery of carbazole derivatives as novel allosteric MEK inhibitors by pharmacophore modeling and virtual screening.

S. Noha, D. Schuster, Dandan Xi, 2019, European journal of medicinal chemistry.

Heterodimeric GW7604 Derivatives: Modification of the Pharmacological Profile by Additional Interactions at the Coactivator Binding Site

D. Schuster, Alexandra K Knox, Christina Kalchschmid, 2021, Journal of medicinal chemistry.

Identification of chemically diverse, novel inhibitors of 17β-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening

C. Laggner, T. Langer, A. Odermatt, 2011, The Journal of Steroid Biochemistry and Molecular Biology.

Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid Dehydrogenases

A. Odermatt, D. Schuster, M. Akram, 2015, Molecules.

Polypharmacology and Adverse Bioactivity Profiles Predict Potential Toxicity and Drug‐Related Adrs

D. Schuster, V. Temml, T. Kaserer, 2014 .

Discovery and resupply of pharmacologically active plant-derived natural products: A review

Daniela Schuster, Hermann Stuppner, Veronika Temml, 2015, Biotechnology advances.

Computer-Aided Discovery, Validation, and Mechanistic Characterization of Novel Neolignan Activators of Peroxisome Proliferator-Activated Receptor γ

Daniela Schuster, Judith M Rollinger, Gerhard Wolber, 2010, Molecular Pharmacology.

Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2011, Bioorganic & medicinal chemistry.

Virtual Screening as a Strategy for the Identification of Xenobiotics Disrupting Corticosteroid Action

Daniela Schuster, Alex Odermatt, Lyubomir G. Nashev, 2012, PloS one.

Development of anti-viral agents using molecular modeling and virtual screening techniques.

Daniela Schuster, Gerhard Wolber, Johannes Kirchmair, 2011, Infectious disorders drug targets.

Tetra- and Pentacyclic Triterpene Acids from the Ancient Anti-inflammatory Remedy Frankincense as Inhibitors of Microsomal Prostaglandin E2 Synthase-1

Daniela Schuster, Oliver Werz, Moritz Verhoff, 2014, Journal of natural products.

Discovery of novel, non-acidic mPGES-1 inhibitors by virtual screening with a multistep protocol

O. Werz, S. Noha, D. Schuster, 2015, Bioorganic & medicinal chemistry.

Why drugs fail--a study on side effects in new chemical entities.

C. Laggner, T. Langer, D. Schuster, 2005 .

Why drugs fail--a study on side effects in new chemical entities.

C. Laggner, T. Langer, D. Schuster, 2005, Current pharmaceutical design.

Importance of 5/6-aryl substitution on the pharmacological profile of 4'-((2-propyl-1H-benzo[d]imidazol-1-yl)methyl)-[1,1'-biphenyl]-2-carboxylic acid derived PPARγ agonists.

D. Schuster, U. Kintscher, R. Gust, 2017, European journal of medicinal chemistry.

Pharmacophore Models for Toxicology Prediction

D. Schuster, 2018 .

In Silico Predictions of Drug – Drug Interactions Caused by CYP1A2, 2C9 and 3A4 Inhibition – a Comparative Study of Virtual Screening Performance

Teresa Kaserer, Daniela Schuster, W. Jäger, 2015, Molecular informatics.

Ligand Features Essential for Cytochrome P450 Induction

Theodora M. Steindl, T. Langer, D. Schuster, 2008 .

In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens

Thierry Langer, Daniela Schuster, Judith M Rollinger, 2008, Planta medica.

Applications of integrated data mining methods to exploring natural product space for acetylcholinesterase inhibitors.

J. Gasteiger, C. Laggner, Dimitar Hristozov, 2010, Combinatorial chemistry & high throughput screening.

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Linked magnolol dimer as a selective PPARγ agonist – Structure-based rational design, synthesis, and bioactivity evaluation

A. Atanasov, D. Schuster, E. Heiss, 2017, Scientific Reports.

Polyacetylenes from Notopterygium incisum–New Selective Partial Agonists of Peroxisome Proliferator-Activated Receptor-Gamma

R. Bauer, S. Noha, A. Atanasov, 2013, PloS one.

Honokiol: A non-adipogenic PPARγ agonist from nature☆

S. Noha, A. Atanasov, D. Schuster, 2013, Biochimica et biophysica acta.

Pharmacophore‐Based Methods for Predicting the Inhibition and Induction of Metabolic Enzymes

D. Schuster, V. Temml, T. Kaserer, 2014 .

The Identification of Ligand Features Essential for PXR Activation by Pharmacophore Modeling.

Thierry Langer, Daniela Schuster, T. Langer, 2005 .

Leoligin, the major lignan from Edelweiss, activates cholesteryl ester transfer protein

D. Bernhard, D. Schuster, P. Markt, 2011, Atherosclerosis.

In Silico‐Guided Strategies for the Discovery and Rationalization of Bioactive Natural Products

Daniela Schuster, Hermann Stuppner, Petra H. Pfisterer, 2014 .

In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3.

A. Vollmar, D. Schuster, J. Rollinger, 2011, Bioorganic & medicinal chemistry.

Evaluation of tetrabromobisphenol A effects on human glucocorticoid and androgen receptors: A comparison of results from human- with yeast-based in vitro assays.

A. Odermatt, D. Schuster, Katharina R. Beck, 2016, Toxicology.

Development and validation of an in silico P450 profiler based on pharmacophore models.

Thierry Langer, Daniela Schuster, Theodora M. Steindl, 2006, Current drug discovery technologies.

A combinatorial approach for the discovery of cytochrome P450 2D6 inhibitors from nature

J. Gostner, D. Schuster, H. Stuppner, 2017, Scientific Reports.

Reprint of “In silico methods in the discovery of endocrine disrupting chemicals”

A. Odermatt, D. Schuster, A. Vuorinen, 2015, The Journal of Steroid Biochemistry and Molecular Biology.

Accessing biological actions of Ganoderma secondary metabolites by in silico profiling.

T. Langer, D. Schuster, J. Rollinger, 2015, Phytochemistry.

Identification and properties of the cell membrane bound leucine aminopeptidase interacting with the potential immunostimulant and chemotherapeutic agent bestatin.

D. Schuster, W. Müller, D. Falke, 1983, Biochemical pharmacology.

Properties and specificity of binding sites for the immunomodulator bestatin on the surface of mammalian cells.

D. Schuster, R. Koren, W. Müller, 1982, International journal of immunopharmacology.

Leoligin, the major lignan from Edelweiss, inhibits 3-hydroxy-3-methyl-glutaryl-CoA reductase and reduces cholesterol levels in ApoE-/- mice.

D. Bernhard, D. Schuster, H. Stuppner, 2016, Journal of molecular and cellular cardiology.

Morphinans and isoquinolines: acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors.

T. Langer, D. Schuster, J. Rollinger, 2010, Bioorganic & medicinal chemistry.

Identification and characterization of plant-derived alkaloids, corydine and corydaline, as novel mu opioid receptor agonists

D. Schuster, B. Waltenberger, S. Sturm, 2020, Scientific Reports.

Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein.

Theodora M. Steindl, T. Langer, D. Schuster, 2008, Journal of medicinal chemistry.

Potent inhibition of human 5-lipoxygenase and microsomal prostaglandin E₂ synthase-1 by the anti-carcinogenic and anti-inflammatory agent embelin.

O. Werz, S. Noha, D. Schuster, 2013, Biochemical pharmacology.

Synthesis, Biological Evaluation and Structure–Activity Relationships of Diflapolin Analogues as Dual sEH/FLAP Inhibitors

O. Werz, D. Schuster, S. Sturm, 2018, ACS medicinal chemistry letters.

Pharmacological profile and efficiency in vivo of diflapolin, the first dual inhibitor of 5-lipoxygenase-activating protein and soluble epoxide hydrolase

Sandra K. Wittmann, G. Scriba, O. Werz, 2017, Scientific Reports.

hERG Channel Blocking Ipecac Alkaloids Identified by Combined In Silico – In Vitro Screening

Christina E. Mair, D. Schuster, J. Rollinger, 2016, Planta Medica.

Human Ether-à-go-go Related Gene (hERG) Channel Blocking Aporphine Alkaloids from Lotus Leaves and Their Quantitative Analysis in Dietary Weight Loss Supplements.

Christina E. Mair, D. Schuster, J. Rollinger, 2015, Journal of agricultural and food chemistry.

Endogenous metabolites of vitamin E limit inflammation by targeting 5-lipoxygenase

S. Lorkowski, O. Werz, D. Schuster, 2018, Nature Communications.

Phenylbenzenesulfonates and -sulfonamides as 17β-hydroxysteroid dehydrogenase type 2 inhibitors: Synthesis and SAR-analysis.

A. Odermatt, D. Schuster, C. Kreutz, 2017, Bioorganic & medicinal chemistry letters.

The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study

D. Schuster, T. Hofer, M. Hitzenberger, 2017, Front. Chem..

Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists.

D. Schuster, R. Gust, T. Kaserer, 2016, European journal of medicinal chemistry.

Identification of Isosilybin A from Milk Thistle Seeds as an Agonist of Peroxisome Proliferator-Activated Receptor Gamma

R. Bauer, H. Wagner, S. Noha, 2014, Journal of natural products.

Structure-based design, semi-synthesis and anti-inflammatory activity of tocotrienolic amides as 5-lipoxygenase inhibitors.

O. Werz, D. Schuster, H. Stuppner, 2020, European journal of medicinal chemistry.

Inhibition of 11&bgr;‐hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole

A. Odermatt, D. Schuster, V. Temml, 2017, Biochemical pharmacology.

Isolation and Characterization of Acetylcholinesterase Inhibitors from Piper longum and Binding Mode Predictions

M. Zehl, D. Schuster, H. Adhami, 2020, Planta Medica.

Characterization of a Structural Leoligin Analog as Farnesoid X Receptor Agonist and Modulator of Cholesterol Transport

A. Atanasov, D. Schuster, V. Dirsch, 2020, Planta Medica.

Interference of Paraben Compounds with Estrogen Metabolism by Inhibition of 17β-Hydroxysteroid Dehydrogenases

A. Odermatt, D. Schuster, T. Kaserer, 2017, International journal of molecular sciences.

Stereoselective Synthesis of the Isomers of Notoincisol A: Assigment of the Absolute Configuration of this Natural Product and Biological Evaluation

R. Bauer, A. Atanasov, D. Schuster, 2018, Journal of natural products.

Interaction of Carthamus tinctorius lignan arctigenin with the binding site of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase☆

D. Fuchs, D. Schuster, H. Stuppner, 2013, FEBS open bio.

Identification of Novel Dopamine D2 Receptor Ligands—A Combined In Silico/In Vitro Approach

D. Schuster, V. Temml, Jakub Kollár, 2022, Molecules.

Biological Effects on μ-Receptors Affinity and Selectivity of Arylpropenyl Chain Structural Modification on Diazatricyclodecane Derivatives

D. Schuster, V. Temml, S. Piras, 2021, Molecules.

Impact of Wines and Wine Constituents on Cyclooxygenase-1, Cyclooxygenase-2, and 5-Lipoxygenase Catalytic Activity

D. Maghradze, D. Schuster, T. Vanek, 2014, Mediators of inflammation.

Synthesis of new 4-phenylpyrimidine-2(1H)-thiones and their potency to inhibit COX-1 and COX-2.

R. Bauer, D. Schuster, R. Weis, 2015, European journal of medicinal chemistry.

The effect of uteroferrin and recombinant GM-CSF on hematopoietic parameters in normal female pigs (Sus scrofa).

D. Schuster, F. Bazer, J. C. Laurenz, 1997, Comparative biochemistry and physiology. Part B, Biochemistry & molecular biology.

Uteroferrin and recombinant bovine GM-CSF modulate the myelosuppressive effects of 5-fluorouracil in young female pigs (Sus scrofa).

D. Schuster, F. Bazer, J. C. Laurenz, 1997, Comparative biochemistry and physiology. Part B, Biochemistry & molecular biology.

Selective inhibition of 11β-hydroxysteroid dehydrogenase 1 by 18α-glycyrrhetinic acid but not 18β-glycyrrhetinic acid

A. Odermatt, D. Schuster, G. Wolber, 2009, The Journal of Steroid Biochemistry and Molecular Biology.

11beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches.

A. Odermatt, D. Schuster, J. Rollinger, 2010, Bioorganic & medicinal chemistry.

Levels of α 5-containing nicotinic receptors in animal models of neuropathic pain

S. Noha, A. Atanasov, D. Schuster, 2013 .

N-methylated diazabicyclo[3.2.2]nonane substituted triterpenoic acids are excellent, hyperbolic and selective inhibitors for butyrylcholinesterase.

D. Schuster, V. Temml, Niels V. Heise, 2021, European journal of medicinal chemistry.

Lignans from Carthamus tinctorius suppress tryptophan breakdown via indoleamine 2,3-dioxygenase.

J. Gostner, D. Fuchs, D. Schuster, 2013, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Arabinosyl nucleosides--XXXIII. Metabolism of 9-beta-D-arabinofuranosyladenine in yeast cells.

D. Schuster, W. Müller, M. Gašić, 1980, Biochemical pharmacology.

A drug library screen identifies Carbenoxolone as novel FOXO inhibitor that overcomes FOXO3-mediated chemoprotection in high-stage neuroblastoma

D. Schuster, M. Tollinger, H. Zwierzina, 2019, Oncogene.

Discovery of the first dual inhibitor of the 5-lipoxygenase-activating protein and soluble epoxide hydrolase using pharmacophore-based virtual screening

O. Werz, D. Schuster, H. Stuppner, 2017, Scientific Reports.

Identification of the fungicide epoxiconazole by virtual screening and biological assessment as inhibitor of human 11β-hydroxylase and aldosterone synthase

R. Hartmann, A. Odermatt, D. Schuster, 2019, The Journal of Steroid Biochemistry and Molecular Biology.

Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2009, Journal of medicinal chemistry.

COMP 266-The performance of 3-D shape-based virtual screening is not necessarily related to the quality of the query conformation

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2008 .

Anti-inflammatory Activity of Natural Geranylated Flavonoids: Cyclooxygenase and Lipoxygenase Inhibitory Properties and Proteomic Analysis.

D. Schuster, T. Vanek, V. Temml, 2017, Journal of natural products.

Formation of Threohydrobupropion from Bupropion Is Dependent on 11β-Hydroxysteroid Dehydrogenase 1

A. Odermatt, D. Schuster, A. Meyer, 2013, Drug Metabolism and Disposition.

Synthesis and pharmacological evaluation of 1H-imidazoles as ligands for the estrogen receptor and cytotoxic inhibitors of the cyclooxygenase.

T. Langer, D. Schuster, R. Gust, 2005, Journal of medicinal chemistry.

Pharmacophore Modeling, Virtual Screening, and in Vitro Testing Reveal Haloperidol, Eprazinone, and Fenbutrazate as Neurokinin Receptors Ligands

Daniela Schuster, Nicolas Singewald, Hermann Stuppner, 2014, J. Chem. Inf. Model..

Exploration of Long-Chain Vitamin E Metabolites for the Discovery of a Highly Potent, Orally Effective, and Metabolically Stable 5-LOX Inhibitor that Limits Inflammation

S. Lorkowski, O. Werz, D. Schuster, 2021, Journal of medicinal chemistry.

Semisynthetic and Natural Garcinoic Acid Isoforms as New mPGES-1 Inhibitors

S. Lorkowski, O. Werz, D. Schuster, 2016, Planta Medica.

Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling.

Daniela Schuster, D. Schuster, A. Vuorinen, 2015, Methods.

Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2

Teresa Kaserer, Daniela Schuster, Veronika Temml, 2015, European journal of medicinal chemistry.

Redox and Non-Redox Mechanism of In Vitro Cyclooxygenase Inhibition by Natural Quinones

D. Schuster, T. Vanek, V. Temml, 2011, Planta medica.

Elucidation of the molecular mechanism and the efficacy in vivo of a novel 1,4‐benzoquinone that inhibits 5‐lipoxygenase

O. Werz, D. Schuster, V. Temml, 2014, British journal of pharmacology.

Analogues of Natural Chalcones as Efficient Inhibitors of AKR1C3

D. Schuster, V. Temml, G. Möller, 2022, Metabolites.

Natural product agonists of peroxisome proliferator-activated receptor gamma (PPARγ): a review

R. Bauer, A. Atanasov, D. Schuster, 2014, Biochemical pharmacology.

Part of the Special Issue: Metabolism 2014 - Alterations of metabolic pathways as therapeutic targets Natural product agonists of peroxisome proliferator-activated receptor gamma (PPARg): a review

R. Bauer, A. Atanasov, D. Schuster, 2014 .

Highly potent and selective 5-lipoxygenase inhibition by new, simple heteroaryl-substituted catechols for treatment of inflammation

O. Werz, D. Schuster, V. Temml, 2022, Biochemical Pharmacology.

The 5-lipoxygenase inhibitor RF-22c potently suppresses leukotriene biosynthesis in cellulo and blocks bronchoconstriction and inflammation in vivo.

O. Werz, D. Schuster, H. Stuppner, 2016, Biochemical pharmacology.

Isolation, in vitro evaluation and molecular docking of acetylcholinesterase inhibitors from South African Amaryllidaceae.

D. Schuster, H. Adhami, Weiyang Chen, 2020, Fitoterapia.

Inhibition of In Vitro Leukotriene B4 Biosynthesis in Human Neutrophil Granulocytes and Docking Studies of Natural Quinones

R. Bauer, D. Schuster, T. Vanek, 2013, Natural product communications.

Effect of Dietary Stilbenes on 5-Lipoxygenase and Cyclooxygenases Activities In Vitro

D. Schuster, T. Vanek, V. Temml, 2015 .

The UV-filter benzophenone-1 inhibits 17beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2010, Biochemical pharmacology.

Mushroom Tyrosinase-Based Enzyme Inhibition Assays Are Not Suitable for Bioactivity-Guided Fractionation of Extracts.

Daniela Schuster, Hermann Stuppner, Fabian Mayr, 2019, Journal of natural products.

Pharmacophore Model Refinement for 11β‐Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations

Daniela Schuster, Alex Odermatt, Lyubomir G. Nashev, 2014, Molecular informatics.

Honokiol and Magnolol: Insights into Their Antidermatophytic Effects

D. Schuster, V. Temml, K. Skalicka‐Woźniak, 2021, Plants.

Pharmacophore-based discovery of FXR-agonists. Part II: Identification of bioactive triterpenes from Ganoderma lucidum

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2011, Bioorganic & medicinal chemistry.

Natural products in drug discovery: advances and opportunities

R. Bauer, A. Sureda, D. Bredt, 2021, Nature Reviews Drug Discovery.

Discovery of Depsides and Depsidones from Lichen as Potent Inhibitors of Microsomal Prostaglandin E2 Synthase‐1 Using Pharmacophore Models

O. Werz, S. Noha, D. Schuster, 2012, ChemMedChem.

Polyyne Hybrid Compounds from Notopterygium incisum with Peroxisome Proliferator-Activated Receptor Gamma Agonistic Effects

R. Bauer, S. Noha, A. Atanasov, 2014, Journal of natural products.

μ Opioid receptor: novel antagonists and structural modeling

Teresa Kaserer, Daniela Schuster, Helmut Schmidhammer, 2016, Scientific Reports.

Pistacia lentiscus Oleoresin: Virtual Screening and Identification of Masticadienonic and Isomasticadienonic Acids as Inhibitors of 11β-Hydroxysteroid Dehydrogenase 1

Daniela Schuster, Judith M Rollinger, Alex Odermatt, 2015, Planta Medica.

Identification of plumericin as a potent new inhibitor of the NF-κB pathway with anti-inflammatory activity in vitro and in vivo

S. Noha, A. Atanasov, D. Schuster, 2014, British journal of pharmacology.

Natural products in drug discovery: advances and opportunities

R. Bauer, A. Sureda, D. Bredt, 2021, Nature reviews. Drug discovery.

Optimization of benzoquinone and hydroquinone derivatives as potent inhibitors of human 5-lipoxygenase.

O. Werz, D. Schuster, H. Stuppner, 2017, European journal of medicinal chemistry.

Inhibition of 11[beta]-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole

A. Odermatt, D. Schuster, D. Kratschmar, 2017 .

Cell Surface-Bound Leucine Aminopeptidase: Target of the Immunomodulator Bestatin

D. Schuster, W. Müller, H. Umezawa, 1986 .

Potentiation of the bleomycin, arabinofuranosylcytosine and adriamycin-caused inhibition of DNA synthesis in lymphocytes by bestatin in vitro.

D. Schuster, W. Müller, H. Umezawa, 1985, European journal of cancer & clinical oncology.

Miconidin Acetate and Primin as Potent 5-Lipoxygenase Inhibitors from Brazilian Eugenia hiemalis (Myrtaceae)

D. Schuster, T. Vanek, V. Temml, 2016, Planta Medica Letters.

Arabinosyl nucleosides. XXXII. Mechanism of inhibition of L5178y mouse lymphoma cells by 9-beta-D-arabinofuranosylguanine.

D. Schuster, W. Müller, W. Geurtsen, 1981, Chemico-biological interactions.

Effects of Lipophilicity and Structural Features on the Antiherpes Activity of Digitalis Cardenolides and Derivatives

W. Kreis, R. Pádua, F. Braga, 2022, Chemistry & biodiversity.

Dihydrochalcone Glucosides from the Subaerial Parts of Thonningia sanguinea and Their in Vitro PTP1B Inhibitory Activities.

D. Schuster, E. Heiss, H. Stuppner, 2018, Journal of natural products.

Magnolol dimer-derived fragments as PPARγ-selective probes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8ob01745j

D. Schuster, V. Dirsch, V. Temml, 2018, Organic & biomolecular chemistry.

Steroid sulfatase inhibiting lanostane triterpenes - Structure activity relationship and in silico insights.

D. Schuster, J. Rollinger, G. Lambrinidis, 2019, Bioorganic chemistry.

Dual Inhibitory Action of a Novel AKR1C3 Inhibitor on Both Full-Length AR and the Variant AR-V7 in Enzalutamide Resistant Metastatic Castration Resistant Prostate Cancer

H. Klocker, D. Schuster, H. Stuppner, 2020, Cancers.

Parallel in vitro and in silico investigations into anti-inflammatory effects of non-prenylated stilbenoids.

D. Schuster, V. Temml, S. Granica, 2019, Food chemistry.

Virtual screening applications in short-chain dehydrogenase/reductase research

Teresa Kaserer, Daniela Schuster, Alex Odermatt, 2017, The Journal of Steroid Biochemistry and Molecular Biology.

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.

D. Schuster, P. Paoli, G. Camici, 2012, European journal of medicinal chemistry.

Potential Antiosteoporotic Natural Product Lead Compounds That Inhibit 17β-Hydroxysteroid Dehydrogenase Type 2

A. Odermatt, A. Atanasov, D. Schuster, 2017, Journal of natural products.

Modulating FOXO3 transcriptional activity by small, DBD-binding molecules

D. Schuster, J. Hagenbuchner, B. Rass, 2019, eLife.

Why is 11β-hydroxysteroid dehydrogenase type 1 facing the endoplasmic reticulum lumen? Physiological relevance of the membrane topology of 11β-HSD1

Lyubomir G. Nashev, T. Langer, Z. Balázs, 2006, Molecular and Cellular Endocrinology.

Carbonyl reduction of triadimefon by human and rodent 11β-hydroxysteroid dehydrogenase 1.

A. Odermatt, D. Schuster, A. Meyer, 2013, Biochemical pharmacology.

Pharmacophore-based discovery of 2-(phenylamino)aceto-hydrazides as potent eosinophil peroxidase (EPO) inhibitors

T. Langer, D. Schuster, A. Kubin, 2018, Journal of enzyme inhibition and medicinal chemistry.

Molecular Docking for Natural Product Investigations: Pitfalls and Ways to Overcome Them

Daniela Schuster, Veronika Temml, D. Schuster, 2021 .

The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Identification of bioactive natural products by pharmacophore-based virtual screening.

Daniela Schuster, Gerhard Wolber, D. Schuster, 2010, Current pharmaceutical design.

Pharmacophore‐guided Virtual Screening to Identify New β3‐adrenergic Receptor Agonists

O. Nureki, D. Schuster, D. Hutchinson, 2021, Molecular informatics.

Identification of Novel Liver X Receptor Activators by Structure-Based Modeling

Klaus R. Liedl, Daniela Schuster, Gerhard Wolber, 2012, J. Chem. Inf. Model..

Anti-inflammatory and antiproliferative compounds from Sphaeranthus africanus.

R. Bauer, D. Schuster, O. Kunert, 2019, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Early inhibition of endothelial retinoid uptake upon myocardial infarction restores cardiac function and prevents cell, tissue, and animal death.

D. Schuster, H. Stuppner, C. Ploner, 2019, Journal of molecular and cellular cardiology.

Pharmacophore Modeling and in Silico/in Vitro Screening for Human Cytochrome P450 11B1 and Cytochrome P450 11B2 Inhibitors

R. Hartmann, D. Schuster, M. Akram, 2017, Front. Chem..

Inhibition of 11β-hydroxysteroid dehydrogenase 2 by the fungicides itraconazole and posaconazole

A. Odermatt, D. Schuster, Katharina R. Beck, 2016 .

The anabolic androgenic steroid fluoxymesterone inhibits 11β-hydroxysteroid dehydrogenase 2-dependent glucocorticoid inactivation.

M. Saugy, A. Odermatt, D. Schuster, 2012, Toxicological sciences : an official journal of the Society of Toxicology.

dehydrogenase 2-dependent gl ucocorticoid inactivation

D. Schuster, A. Vuorinen, Martial, 2012 .

Fingerprints and Pharmacophores

Daniela Schuster, D. Schuster, 2019, Encyclopedia of Bioinformatics and Computational Biology.

Discovery of New Liver X Receptor Agonists by Pharmacophore Modeling and Shape-Based Virtual Screening

Daniela Schuster, Veronika Temml, Constance V. Voss, 2014, J. Chem. Inf. Model..

Development of bivalent triarylalkene- and cyclofenil-derived dual estrogen receptor antagonists and downregulators.

D. Schuster, Alexandra K Knox, Christina Kalchschmid, 2020, European journal of medicinal chemistry.

Comparative enzymology of 11β-hydroxysteroid dehydrogenase type 1 from six species

Zoltan Balazs, Thierry Langer, Daniela Schuster, 2005 .

Taspine: bioactivity-guided isolation and molecular ligand-target insight of a potent acetylcholinesterase inhibitor from Magnolia x soulangiana.

Thierry Langer, Daniela Schuster, Judith M Rollinger, 2006, Journal of natural products.

Endogenous metabolites of vitamin E limit inflammation by targeting 5-lipoxygenase

S. Lorkowski, O. Werz, D. Schuster, 2018, Nature Communications.

Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by Pharmacophore-Based Virtual Screening

Daniela Schuster, Hermann Stuppner, Oliver Werz, 2016, J. Chem. Inf. Model..

High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2007, J. Comput. Aided Mol. Des..

Parallel Screening: A Novel Concept in Pharmacophore Modeling and Virtual Screening

Thierry Langer, Daniela Schuster, Theodora M. Steindl, 2006, J. Chem. Inf. Model..

Pharmacophore Modeling and Pharmacophore-Based Virtual Screening

Teresa Kaserer, Daniela Schuster, Muhammad Akram, 2015 .

The Leukotriene Receptor Antagonist Montelukast as a Potential COVID-19 Therapeutic

D. Schuster, L. Aigner, M. Studnicka, 2020, Frontiers in Molecular Biosciences.

Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11β-hydroxysteroid dehydrogenase type 2

Daniela Schuster, Gerhard Wolber, Alex Odermatt, 2011, The Journal of Steroid Biochemistry and Molecular Biology.

In silico methods in the discovery of endocrine disrupting chemicals

Daniela Schuster, Alex Odermatt, A. Odermatt, 2013, The Journal of Steroid Biochemistry and Molecular Biology.

Ligand-Based Pharmacophore Modeling and Virtual Screening for the Discovery of Novel 17β-Hydroxysteroid Dehydrogenase 2 Inhibitors

Daniela Schuster, Alex Odermatt, Ulrich J. Griesser, 2014, Journal of medicinal chemistry.

Discovery of a benzenesulfonamide-based dual inhibitor of microsomal prostaglandin E2 synthase-1 and 5-lipoxygenase that favorably modulates lipid mediator biosynthesis in inflammation.

O. Werz, D. Schuster, H. Stuppner, 2018, European journal of medicinal chemistry.

Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2011, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Finding New Molecular Targets of Familiar Natural Products Using In Silico Target Prediction

Hermann Stuppner, Oliver Werz, Fabian Mayr, 2020, bioRxiv.

Chemoinformatics in Natural Product Research

Teresa Kaserer, Daniela Schuster, Judith M. Rollinger, 2018 .

Synthesis and structure–activity relationships for some novel diflapolin derivatives with benzimidazole subunit

O. Werz, D. Schuster, V. Temml, 2022, Journal of enzyme inhibition and medicinal chemistry.

Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors

Thierry Langer, Daniela Schuster, Rolf W. Hartmann, 2006, J. Chem. Inf. Model..

Predicting drug metabolism induction in silico.

Thierry Langer, Daniela Schuster, Theodora M. Steindl, 2006, Current topics in medicinal chemistry.

Pharmacophore modeling and parallel screening for PPAR ligands

Thierry Langer, Daniela Schuster, Johannes Kirchmair, 2007, J. Comput. Aided Mol. Des..

Optimized Virtual Screening Workflow for the Identification of Novel G-Quadruplex Ligands

Stefano Alcaro, Teresa Kaserer, Daniela Schuster, 2016, J. Chem. Inf. Model..

Prenylated Stilbenoids Affect Inflammation by Inhibiting the NF-κB/AP-1 Signaling Pathway and Cyclooxygenases and Lipoxygenase.

D. Schuster, V. Temml, P. Landa, 2019, Journal of natural products.

Linked magnolol dimer as a selective PPARγ agonist – Structure-based rational design, synthesis, and bioactivity evaluation

A. Atanasov, D. Schuster, E. Heiss, 2017, Scientific Reports.

Pharmacological profile and efficiency in vivo of diflapolin, the first dual inhibitor of 5-lipoxygenase-activating protein and soluble epoxide hydrolase

Sandra K. Wittmann, G. Scriba, O. Werz, 2017, Scientific Reports.

Impaired oxidoreduction by 11β-hydroxysteroid dehydrogenase 1 results in the accumulation of 7-oxolithocholic acid[S]

A. Odermatt, D. Schuster, G. Lavery, 2013, Journal of Lipid Research.

Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries.

Thierry Langer, Daniela Schuster, Gerhard Wolber, 2008, Journal of medicinal chemistry.

Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

G Wolber, J Kirchmair, S Distinto, 2008, Current medicinal chemistry.

Experimentally Validated hERG Pharmacophore Models as Cardiotoxicity Prediction Tools

Daniela Schuster, Michael Edtbauer, Jadel M. Kratz, 2014, J. Chem. Inf. Model..

Polyacetylenes from Oplopanax horridus and Panax ginseng: Relationship between Structure and PPARγ Activation

R. Bauer, D. Schuster, V. Dirsch, 2020, Journal of natural products.

Dopamine Receptor Ligand Selectivity—An In Silico/In Vitro Insight

D. Schuster, V. Temml, Lukas Zell, 2023, Biomedicines.

Ginkgolic Acid is a Multi-Target Inhibitor of Key Enzymes in Pro-Inflammatory Lipid Mediator Biosynthesis

O. Werz, D. Schuster, J. Rollinger, 2019, Front. Pharmacol..

Computational Studies on Natural Products for the Development of Multi-target Drugs

Veronika Temml, Daniela Schuster, D. Schuster, 2018 .

Drugs from nature targeting inflammation (DNTI): a successful Austrian interdisciplinary network project

R. Bauer, D. Bernhard, A. Atanasov, 2016, Monatshefte für Chemie - Chemical Monthly.

3D pharmacophores as tools for activity profiling.

Daniela Schuster, D. Schuster, 2010, Drug discovery today. Technologies.

Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models

Thierry Langer, Rémy D. Hoffmann, Daniela Schuster, 2007, J. Chem. Inf. Model..

Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

Daniela Schuster, Judith M Rollinger, Gerhard Wolber, 2010, Molecular informatics.

Pharmacophore modeling for COX-1 and -2 inhibitors with LigandScout in comparison to Discovery Studio.

Teresa Kaserer, Tomas Vanek, Veronika Temml, 2014, Future medicinal chemistry.

Synthesis, biological evaluation and docking studies of a novel class of sulfur-bridged diazabicyclo[3.3.1]nonanes.

D. Schuster, V. Temml, N. Galeotti, 2020, Bioorganic chemistry.

Synthesis and biological analysis of benzazol-2-yl piperazine sulfonamides as 11β-hydroxysteroid dehydrogenase 1 inhibitors.

A. Odermatt, D. Schuster, D. Kratschmar, 2013, Bioorganic & medicinal chemistry letters.

The Identification of Ligand Features Essential for PXR Activation by Pharmacophore Modeling

Thierry Langer, Daniela Schuster, T. Langer, 2005, J. Chem. Inf. Model..

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Simona Distinto, Klaus R. Liedl, Daniela Schuster, 2009, J. Chem. Inf. Model..

Pharmacophore-based discovery of a novel cytosolic phospholipase A2α inhibitor

Daniela Schuster, Gerhard Wolber, Hermann Stuppner, 2012, Bioorganic & medicinal chemistry letters.

Novel N-aryl nicotinamide derivatives: Taking stock on 3,6-diazabicyclo[3.1.1]heptanes as ligands for neuronal acetylcholine receptors.

D. Schuster, V. Temml, C. Gotti, 2019, European journal of medicinal chemistry.

The discovery of new 11beta-hydroxysteroid dehydrogenase type 1 inhibitors by common feature pharmacophore modeling and virtual screening.

Thierry Langer, Daniela Schuster, Alex Odermatt, 2006, Journal of medicinal chemistry.

Novel thiazolopyridine derivatives of diflapolin as dual sEH/FLAP inhibitors with improved solubility.

O. Werz, D. Schuster, V. Temml, 2023, Bioorganic chemistry.

In silico Target Fishing for Rationalized Ligand Discovery Exemplified on Constituents of Ruta graveolens L.

T. Langer, D. Schuster, P. Markt, 2009, Planta medica.

Combination of In Silico and In Vitro Screening to Identify Novel Glutamate Carboxypeptidase II Inhibitors

D. Schuster, V. Temml, Z. Kutil, 2023, J. Chem. Inf. Model..

Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening

Simona Distinto, Thierry Langer, Daniela Schuster, 2008, J. Chem. Inf. Model..

Physiological and biochemical aspects of 17β-hydroxysteroid dehydrogenase type 2 and 3

A. Odermatt, A. Atanasov, D. Schuster, 2017 .

Open-Access Activity Prediction Tools for Natural Products. Case Study: hERG Blockers.

Daniela Schuster, Hermann Stuppner, Fabian Mayr, 2019, Progress in the chemistry of organic natural products.

Impaired oxidoreduction by 11β-hydroxysteroid dehydrogenase 1 results in the accumulation of 7-oxolithocholic acid[S]

A. Odermatt, D. Schuster, G. Lavery, 2013, Journal of Lipid Research.

Virtual screening and biological evaluation to identify pharmaceuticals potentially causing hypertension and hypokalemia by inhibiting steroid 11β-hydroxylase.

A. Odermatt, D. Schuster, M. Smieško, 2023, Toxicology and applied pharmacology.

Pharmacophore Models for Virtual Screening

Thierry Langer, Daniela Schuster, Patrick Markt, 2011 .

Formation of Threohydrobupropion from Bupropion Is Dependent on 11β-Hydroxysteroid Dehydrogenase 1

A. Odermatt, D. Schuster, A. Meyer, 2013, Drug Metabolism and Disposition.

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

A. Atanasov, D. Schuster, P. Markt, 2011, Bioorganic & medicinal chemistry letters.

In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3.

A. Vollmar, D. Schuster, J. Rollinger, 2011, Bioorganic & medicinal chemistry.

A novel metabolic effect of the adenosine deaminase inhibitor coformycin, a potentiator of antiviral adenosine analogues

D. Schuster, W. Müller, R. Zahn, 1982 .

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

A. Atanasov, D. Schuster, P. Markt, 2011, Bioorganic & medicinal chemistry letters.

Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

D. Schuster, P. Markt, J. Rollinger, 2010, Molecular Informatics.

Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine

D. Schuster, J. Rollinger, H. Stuppner, 2011, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening.

K. Kristiansen, T. Langer, E. Flindt, 2008, Journal of medicinal chemistry.

Leoligin, the major lignan from Edelweiss, activates cholesteryl ester transfer protein

D. Bernhard, D. Schuster, P. Markt, 2011, Atherosclerosis.

The anabolic androgenic steroid fluoxymesterone inhibits 11β-hydroxysteroid dehydrogenase 2-dependent glucocorticoid inactivation.

M. Saugy, A. Odermatt, D. Schuster, 2012, Toxicological sciences : an official journal of the Society of Toxicology.