D. Merk

发表

Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation

Gisbert Schneider, Francesca Grisoni, Daniel Merk, 2018, Scientific Reports.

Anthranilic acid derivatives as nuclear receptor modulators--development of novel PPAR selective and dual PPAR/FXR ligands.

M. Schubert-Zsilavecz, E. Proschak, D. Merk, 2015, Bioorganic & medicinal chemistry.

Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery.

Ewgenij Proschak, Daniel Merk, Lena Kalinowsky, 2017, Journal of medicinal chemistry.

Polypharmacology by Design: A Medicinal Chemist's Perspective on Multitargeting Compounds.

Ewgenij Proschak, Daniel Merk, Holger Stark, 2018, Journal of medicinal chemistry.

Allosteric modulation of the farnesoid X receptor by a small molecule

M. Schubert-Zsilavecz, F. Löhr, E. Proschak, 2018, Scientific Reports.

A triple farnesoid X receptor and peroxisome proliferator-activated receptor α/δ activator reverses hepatic fibrosis in diet-induced NASH in mice

S. Müller, D. Merk, M. Schröder, 2020, Communications Chemistry.

A selective modulator of peroxisome proliferator-activated receptor γ with unprecedented binding mode.

S. Knapp, O. Werz, M. Windbergs, 2020, Journal of medicinal chemistry.

Computer‐Assisted Selective Optimization of Side‐Activities—from Cinalukast to a PPARα Modulator

D. Merk, A. Kaiser, Julius Pollinger, 2019, ChemMedChem.

The Linker Approach

M. Schubert-Zsilavecz, D. Merk, 2017 .

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

G. Schneider, F. Grisoni, D. Merk, 2018, ChemistryOpen.

Scaffold Hopping from Amodiaquine to Novel Nurr1 Agonist Chemotypes via Microscale Analogue Libraries

E. Proschak, D. Merk, J. Heering, 2022, ChemMedChem.

Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics.

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, Journal of medicinal chemistry.

Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms

A. Chaikuad, D. Merk, J. Heering, 2020, International journal of molecular sciences.

A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences.

S. Knapp, A. Chaikuad, D. Merk, 2019, ACS medicinal chemistry letters.

A structure-based approach towards identification of inhibitory fragments for eleven-nineteen-leukemia protein (ENL) YEATS domain

S. Knapp, O. Fedorov, P. Brennan, 2018, bioRxiv.

Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL).

S. Knapp, O. Fedorov, P. Brennan, 2018, Journal of medicinal chemistry.

Innovations in the treatment of cystic fibrosis: outriders for the treatment of diseases with other genetic defects?

M. Schubert-Zsilavecz, D. Merk, 2011, Future medicinal chemistry.

Urate transporter inhibitor lesinurad is a selective peroxisome proliferator-activated receptor gamma modulator (sPPARγM) in vitro

M. Schubert-Zsilavecz, E. Proschak, D. Merk, 2018, Scientific Reports.

Repairing mutated proteins – development of small molecules targeting defects in the cystic fibrosis transmembrane conductance regulator

M. Schubert-Zsilavecz, D. Merk, 2013, Expert opinion on drug discovery.

Design and Structural Optimization of Dual FXR/PPARδ Activators.

D. Merk, Pascal Heitel, A. Kaiser, 2020, Journal of medicinal chemistry.

A dual farnesoid X receptor/soluble epoxide hydrolase modulator treats non-alcoholic steatohepatitis in mice.

D. Merk, J. Imig, Jurema Schmidt, 2019, Biochemical pharmacology.

Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor γ Agonists/Soluble Epoxide Hydrolase Inhibitors.

S. Knapp, D. Steinhilber, E. Proschak, 2021, Journal of medicinal chemistry.

Chemical Starting Matter for HNF4α Ligand Discovery and Chemogenomics

A. Chaikuad, D. Merk, J. Heering, 2020, International journal of molecular sciences.

Generating Customized Compound Libraries for Drug Discovery with Machine Intelligence

G. Schneider, Michael Moret, F. Grisoni, 2019 .

Multi-Target Drugs for Kidney Diseases

D. Merk, J. Imig, E. Proschak, 2021, Kidney360.

Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain

S. Knapp, E. Proschak, V. Olieric, 2021, bioRxiv.

Medicinal Chemistry and Chemical Biology of Nurr1 Modulators: An Emerging Strategy in Neurodegeneration.

D. Merk, Sabine Willems, 2022, Journal of medicinal chemistry.

Pharmacokinetic properties of MH84, a γ-secretase modulator with PPARγ agonistic activity.

M. Schubert-Zsilavecz, M. Wurglics, D. Merk, 2015, Journal of pharmaceutical and biomedical analysis.

Structure optimization of a new class of PPARγ antagonists.

D. Steinhilber, M. Schubert-Zsilavecz, M. Wurglics, 2019, Bioorganic & medicinal chemistry.

Therapeutic modulators of peroxisome proliferator-activated receptors (PPAR): a patent review (2008–present)

M. Schubert-Zsilavecz, D. Merk, C. Lamers, 2012, Expert opinion on therapeutic patents.

L-thyroxin and the non-classical thyroid hormone TETRAC are potent activators of PPARγ.

S. Knapp, D. Steinhilber, M. Schubert-Zsilavecz, 2020, Journal of medicinal chemistry.

Structural optimization and in vitro profiling of N-phenylbenzamide-based farnesoid X receptor antagonists.

D. Merk, A. Kaiser, Jurema Schmidt, 2018, Bioorganic & medicinal chemistry.

Fragmentation of GW4064 led to a highly potent partial farnesoid X receptor agonist with improved drug-like properties.

G. Schneider, H. Stark, M. Schubert-Zsilavecz, 2015, Bioorganic & medicinal chemistry.

SAR studies on FXR modulators led to the discovery of the first combined FXR antagonistic/TGR5 agonistic compound.

M. Schubert-Zsilavecz, D. Merk, A. Kaiser, 2016, Future medicinal chemistry.

Novel prostaglandin receptor modulators: a patent review (2002 – 2012) – part I: non-EP receptor modulators

M. Schubert-Zsilavecz, D. Merk, C. Lamers, 2013, Expert opinion on therapeutic patents.

Novel prostaglandin receptor modulators – Part II: EP receptor modulators; a patent review (2002 – 2012)

M. Schubert-Zsilavecz, D. Merk, C. Lamers, 2013, Expert opinion on therapeutic patents.

Publisher Correction: Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

R. Todeschini, G. Schneider, V. Consonni, 2018, Communications Chemistry.

Design and synthesis of fused soluble epoxide hydrolase/peroxisome proliferator-activated receptor modulators

Sandra K. Wittmann, D. Steinhilber, M. Schubert-Zsilavecz, 2016 .

Selective Optimization of Pranlukast to Farnesoid X Receptor Modulators

D. Merk, A. Kaiser, Jurema Schmidt, 2018, ChemMedChem.

Di ﬀ erential Therapeutic E ﬀ ects of FXR Activation, sEH Inhibition, and Dual FXR/sEH Modulation in NASH in Diet-Induced Obese Mice

E. Proschak, D. Merk, A. Kaiser, 2021 .

THE EFFECT OF COMPOUND DM509 ON KIDNEY FIBROSIS IN THE CONDITIONS OF THE EXPERIMENTAL MODEL.

D. Merk, J. Imig, O. Savchuk, 2020, Visnyk Kyivs'koho natsional'noho universytetu imeni Tarasa Shevchenka. Biolohiia.

Compilation and Evaluation of Fatty Acid Mimetics Screening Library.

D. Steinhilber, M. Schubert-Zsilavecz, E. Proschak, 2022, Biochemical pharmacology.

A New FXR Ligand Chemotype with Agonist/Antagonist Switch.

D. Merk, A. Kaiser, Jurema Schmidt, 2021, ACS medicinal chemistry letters.

Activity Screening of Fatty Acid Mimetic Drugs Identified Nuclear Receptor Agonists

E. Proschak, D. Merk, J. Marschner, 2022, International journal of molecular sciences.

Mechanistic Impact of Different Ligand Scaffolds on FXR Modulation Suggests Avenues to Selective Modulators.

H. Schwalbe, A. Chaikuad, D. Merk, 2022, ACS chemical biology.

The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators.

M. Schubert-Zsilavecz, D. Merk, Laura Isigkeit, 2021, Journal of medicinal chemistry.

Optical control of the nuclear bile acid receptor FXR with a photohormone† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc02911g

D. Trauner, M. Trauner, D. Merk, 2019, Chemical science.

Nuclear receptors as pharmaceutical targets: rise of FXR and rebirth of PPAR?

M. Schubert-Zsilavecz, D. Merk, 2012, Future medicinal chemistry.

Pirinixic acids: flexible fatty acid mimetics with various biological activities.

O. Werz, D. Steinhilber, M. Schubert-Zsilavecz, 2015, Future medicinal chemistry.

Novel strategies to control lipid metabolism: can the antisense drug mipomersen fulfill the unmet need?

M. Schubert-Zsilavecz, D. Merk, 2012, Future medicinal chemistry.

New hope or drawbacks: will chronic kidney disease be treatable with small molecules in the near future?

M. Schubert-Zsilavecz, D. Merk, 2012, Future medicinal chemistry.

Biosynthesis of prostaglandin 15dPGJ2 -glutathione and 15dPGJ2-cysteine conjugates in macrophages and mast cells via MGST3

G. Nilsson, J. Haeggström, M. Ekoff, 2022, Journal of lipid research.

Combining generative artificial intelligence and on-chip synthesis for de novo drug design

Alexander L. Button, Berend J. H. Huisman, G. Schneider, 2020, Science Advances.

Anthranilic acid derivatives as novel ligands for farnesoid X receptor (FXR).

G. Schneider, O. Werz, M. Schubert-Zsilavecz, 2014, Bioorganic & medicinal chemistry.

N-Benzylbenzamides: A Novel Merged Scaffold for Orally Available Dual Soluble Epoxide Hydrolase/Peroxisome Proliferator-Activated Receptor γ Modulators.

Sandra K. Wittmann, D. Steinhilber, B. Brüne, 2016, Journal of medicinal chemistry.

Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity

Gisbert Schneider, Viviana Consonni, Francesca Grisoni, 2018, Communications Chemistry.

Rational Design of a New RXR Agonist Scaffold Enabling Single-Subtype Preference for RXRα, RXRβ, and RXRγ.

M. Schubert-Zsilavecz, A. Chaikuad, D. Merk, 2022, Journal of medicinal chemistry.

Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics.

S. Knapp, E. Proschak, A. Chaikuad, 2021, Journal of medicinal chemistry.

Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation.

E. Proschak, D. Merk, J. Heering, 2019, Journal of medicinal chemistry.

Therapeutic modulation of retinoid X receptors – SAR and therapeutic potential of RXR ligands and recent patents

D. Merk, S. Schierle, 2019, Expert opinion on therapeutic patents.

Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype.

E. Proschak, D. Merk, Pascal Heitel, 2019, ACS medicinal chemistry letters.

Nonacidic Farnesoid X Receptor Modulators.

Ewgenij Proschak, Manfred Schubert-Zsilavecz, Daniel Merk, 2017, Journal of medicinal chemistry.

DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators.

Daniel Moser, E. Proschak, D. Merk, 2017, Bioorganic & medicinal chemistry letters.

NSAIDs Ibuprofen, Indometacin, and Diclofenac do not interact with Farnesoid X Receptor

D. Steinhilber, M. Schubert-Zsilavecz, Franca-Maria Klingler, 2015, Scientific Reports.

Boosting Anti-Inflammatory Potency of Zafirlukast by Designed Polypharmacology.

D. Steinhilber, M. Wurglics, E. Proschak, 2018, Journal of medicinal chemistry.

Natural compound renews hope for diabetes and obesity therapeutic target.

M. Schubert-Zsilavecz, D. Merk, 2015, Future medicinal chemistry.

Design of a Potent TLX Agonist by Rational Fragment Fusion.

S. Knapp, A. Chaikuad, D. Merk, 2022, Journal of medicinal chemistry.

Generative molecular design in low data regimes

Francesca Grisoni, Gisbert Schneider, Michael Moret, 2020, Nature Machine Intelligence.

Therapeutic Potential of Peroxisome Proliferator-Activated Receptor Modulation in Non-Alcoholic Fatty Liver Disease and Non-Alcoholic Steatohepatitis

D. Merk, L. Gellrich, 2017 .

Urate transporter inhibitor lesinurad is a selective peroxisome proliferator-activated receptor gamma modulator (sPPARγM) in vitro

M. Schubert-Zsilavecz, E. Proschak, D. Merk, 2018, Scientific Reports.

Small molecules with anti-inflammatory properties in clinical development.

D. Steinhilber, M. Schubert-Zsilavecz, T. Hanke, 2016, Pharmacology & therapeutics.

A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis.

Gerd Geisslinger, Ewgenij Proschak, Daniel Merk, 2017, Journal of medicinal chemistry.

Fragment-based discovery of orphan nuclear receptor Nur77/NGFI-B ligands.

S. Knapp, A. Chaikuad, D. Merk, 2022, Bioorganic chemistry.

Opportunities and challenges in targeting orphan nuclear receptors.

D. Merk, Laura Isigkeit, 2023, Chemical communications.

Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, Communications Chemistry.

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, Molecular informatics.

Medicinal chemistry of farnesoid X receptor ligands: from agonists and antagonists to modulators.

Manfred Schubert-Zsilavecz, Daniel Merk, Dieter Steinhilber, 2012, Future medicinal chemistry.

Target 2035 – update on the quest for a probe for every protein

G. A. Bezerra, T. Willson, G. Superti-Furga, 2021, RSC medicinal chemistry.

Zafirlukast Is a Dual Modulator of Human Soluble Epoxide Hydrolase and Peroxisome Proliferator-Activated Receptor γ

Sandra K. Wittmann, D. Steinhilber, M. Schubert-Zsilavecz, 2019, Front. Pharmacol..

Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain.

Sandra K. Wittmann, S. Knapp, D. Steinhilber, 2018, Journal of medicinal chemistry.

Discovery of the First in Vivo Active Inhibitors of the Soluble Epoxide Hydrolase Phosphatase Domain

Ste, Sandra K. Wittmann, S. Knapp, 2019 .

Hybrid Reporter Gene Assays: Versatile In Vitro Tools to Characterize Nuclear Receptor Modulators.

D. Merk, J. Heering, 2019, Methods in molecular biology.

Medicinal chemistry and pharmacological effects of Farnesoid X Receptor (FXR) antagonists.

M. Schubert-Zsilavecz, D. Merk, C. Lamers, 2014, Current topics in medicinal chemistry.

Heterodimer formation with retinoic acid receptor RXRα modulates coactivator recruitment by peroxisome proliferator-activated receptor PPARγ

D. Steinhilber, E. Proschak, D. Merk, 2021, The Journal of biological chemistry.

Chances and challenges of retinoid X receptor gamma targeting for regenerative multiple sclerosis treatment.

D. Merk, 2015, Future medicinal chemistry.

Chances and challenges of RXRγ targeting for regenerative multiple sclerosis treatment

D. Merk, 2015 .

Development of a Potent Nurr1 Agonist Tool for In Vivo Applications

G. Höfner, D. Merk, J. Marschner, 2023, Journal of medicinal chemistry.

Development and Profiling of Inverse Agonist Tools for the Neuroprotective Transcription Factor Nurr1.

D. Merk, J. Heering, S. Schierle, 2021, Journal of medicinal chemistry.

The orphan nuclear receptor Nurr1 is responsive to non-steroidal anti-inflammatory drugs

S. Knapp, A. Chaikuad, D. Merk, 2020, Communications Chemistry.

Dual Farnesoid X Receptor/Soluble Epoxide Hydrolase Modulators Derived from Zafirlukast

E. Proschak, D. Merk, Pascal Heitel, 2019, ChemMedChem.

Therapeutic applications of the versatile fatty acid mimetic WY14643

D. Merk, Julius Pollinger, 2017, Expert opinion on therapeutic patents.

Advances in personalized medicine - medicinal chemistry and pharmacology of vemurafenib and ivacaftor.

M. Schubert-Zsilavecz, D. Merk, M. Pellowska, 2013, Pharmazie.

Discovery of Novel Molecular Frameworks of Farnesoid X Receptor Modulators by Ensemble Machine Learning

G. Schneider, F. Grisoni, D. Merk, 2018, ChemistryOpen.

Extending the structure-activity relationship of anthranilic acid derivatives as farnesoid X receptor modulators: development of a highly potent partial farnesoid X receptor agonist.

G. Schneider, D. Steinhilber, M. Schubert-Zsilavecz, 2014, Journal of medicinal chemistry.

Characterizing ligands for farnesoid X receptor – available in vitro test systems for farnesoid X receptor modulator development

D. Steinhilber, M. Schubert-Zsilavecz, D. Merk, 2014, Expert opinion on drug discovery.

Development of Nuclear Receptor Modulators.

D. Merk, S. Schierle, 2018, Methods in molecular biology.

A Photohormone for Light-Dependent Control of PPARα in Live Cells.

D. Trauner, D. Merk, Johannes Morstein, 2021, Journal of medicinal chemistry.

Photohormones Enable Optical Control of the Peroxisome Proliferator-Activated Receptor Gamma (PPAR).

D. Trauner, D. Merk, Johannes Morstein, 2020, Journal of medicinal chemistry.

De Novo Design of Nurr1 Agonists via Fragment-Augmented Generative Deep Learning in Low-Data Regime

F. Grisoni, D. Merk, J. Marschner, 2023, Journal of medicinal chemistry.

Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design.

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2018, MedChemComm.

State-of-the-art methodological investigation of carotenoid activity and metabolism - from organic synthesis via metabolism to biological activity - exemplified by a novel retinoid signalling pathway.

J. Renaut, H. Carlsen, D. Merk, 2022, Food & function.

Methodological state-of-the-art of carotenoid studies - from organic synthesis via metabolism to bioactive carotenoid metabolites and assessing their biological activity to result evaluation – as exemplified by a novel retinoid signalling pathway

J. Renaut, H. Carlsen, D. Merk, 2022, Food & Function.

Beam Search Sampling for Molecular Design and Intrinsic Prioritization with Machine Intelligence

Gisbert Schneider, Francesca Grisoni, Michael Moret, 2021 .

Druggability Evaluation of the Neuron Derived Orphan Receptor (NOR‐1) Reveals Inverse NOR‐1 Agonists

D. Merk, J. Marschner, J. Heering, 2022, ChemMedChem.

Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPARγ Modulation

G. Höfner, S. Knapp, E. Proschak, 2023, Journal of the American Chemical Society.

Fragment-like Chloroquinolineamines Activate the Orphan Nuclear Receptor Nurr1 and Elucidate Activation Mechanisms.

D. Merk, J. Heering, Whitney Kilu, 2021, Journal of Medicinal Chemistry.

Glucocorticoids regulate lipid mediator networks by reciprocal modulation of 15-lipoxygenase isoforms affecting inflammation resolution

O. Werz, Markus Werner, C. Serhan, 2023, Proceedings of the National Academy of Sciences of the United States of America.

Structure-Guided Design of Nurr1 Agonists Derived from the Natural Ligand Dihydroxyindole.

D. Merk, Jörg Pabel, T. Wein, 2023, Journal of medicinal chemistry.

A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis.

Sandra K. Wittmann, D. Steinhilber, M. Wurglics, 2017, Journal of medicinal chemistry.

Synthetic Activators of Cell Migration Designed by Constructive Machine Learning

Gisbert Schneider, Daniel Merk, Dominique Bruns, 2019, ChemistryOpen.

Beam‐Search zum automatisierten Entwurf und Scoring neuer ROR‐Liganden mithilfe maschineller Intelligenz**

D. Merk, Gisbert Schneider, Michael Moret, 2021, Angewandte Chemie.

Design of Natural‐Product‐Inspired Multitarget Ligands by Machine Learning

Gisbert Schneider, Francesca Grisoni, Lukas Friedrich, 2019, ChemMedChem.

The Transcriptional Repressor Orphan Nuclear Receptor TLX Is Responsive to Caffeine and Istradefylline

H. Schwalbe, S. Knapp, M. Schubert-Zsilavecz, 2021 .

The Transcriptional Repressor Orphan Nuclear Receptor TLX Is Responsive to Xanthines.

H. Schwalbe, S. Knapp, M. Schubert-Zsilavecz, 2021, ACS pharmacology & translational science.

Development of Light‐Activated LXR Agonists

D. Trauner, D. Merk, Johannes Morstein, 2023, ChemMedChem.