Prof. Dr. Daniel Merk

Expert in Pharmaceutical & Medicinal Chemistry, Drug Discovery and Deep Learning for Molecular Design

About

Prof. Dr. Daniel Merk is a highly accomplished academic and researcher in the field of pharmaceutical and medicinal chemistry. He completed his M.Sc. in Pharmaceutical Sciences and State Exam in Pharmacy from Ludwig-Maximilians-Universität München in 2011. He then went on to obtain his Ph.D. in Pharmaceutical & Medicinal Chemistry from Goethe University Frankfurt in 2015. Prof. Dr. Merk has an impressive track record in academia, having held various positions at top universities and institutions. He has worked as a Research Associate, Junior Group Leader, and Group Leader at Goethe University Frankfurt. He has also been a PostDoc at ETH Zurich and is currently a Full Professor and Chair at Ludwig-Maximilians-University Munich. Throughout his career, Prof. Dr. Merk has made significant contributions to the field of pharmaceutical and medicinal chemistry through his research on drug discovery and development. He has published numerous papers in reputable scientific journals and has received several awards and grants for his work. In addition to his research, Prof. Dr. Merk is also passionate about teaching and mentoring the next generation of scientists. He has supervised and trained numerous students and young researchers, many of whom have gone on to have successful careers in the pharmaceutical industry and academia. Overall, Prof. Dr. Daniel Merk is a highly respected and accomplished professional in the field of pharmaceutical and medicinal chemistry, and his expertise and contributions have made a significant impact in advancing the field.

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Publications

Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds
Journal of Medicinal Chemistry
2018
De Novo Design of Bioactive Small Molecules by Artificial Intelligence
Molecular Informatics
2018
Generative molecular design in low data regimes
Nature Machine Intelligence
2020
Combining generative artificial intelligence and on-chip synthesis for de novo drug design
Science Advances
2021
The Medicinal Chemistry of Caffeine
Journal of Medicinal Chemistry
2021
Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators
Communications Chemistry
2018
Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis
Nature Machine Intelligence
2019
Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery
Journal of Medicinal Chemistry
2017
A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis
Journal of Medicinal Chemistry
2017
Molecular tuning of farnesoid X receptor partial agonism
Nature Communications
2019
Nonacidic Farnesoid X Receptor Modulators
Journal of Medicinal Chemistry
2017
Therapeutic modulators of peroxisome proliferator-activated receptors (PPAR): a patent review (2008–present)
Expert Opinion on Therapeutic Patents
2012
Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence**
Angewandte Chemie International Edition
2021
Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity
Communications Chemistry
2018
Small molecules with anti-inflammatory properties in clinical development
Pharmacology & Therapeutics
2016
Target 2035 – update on the quest for a probe for every protein
RSC Medicinal Chemistry
2022
Extending the Structure–Activity Relationship of Anthranilic Acid Derivatives As Farnesoid X Receptor Modulators: Development of a Highly Potent Partial Farnesoid X Receptor Agonist
Journal of Medicinal Chemistry
2014
N-Benzylbenzamides: A Novel Merged Scaffold for Orally Available Dual Soluble Epoxide Hydrolase/Peroxisome Proliferator-Activated Receptor Modulators
Unknown Venue
NSAIDs Ibuprofen, Indometacin and Diclofenac do not interact with Farnesoid X Receptor
Scientific Reports
2015
Medicinal Chemistry Of Farnesoid X Receptor Ligands: From Agonists And Antagonists To Modulators
Future Medicinal Chemistry
2012
Computer-Assisted Discovery of Retinoid X Receptor Modulating Natural Products and Isofunctional Mimetics
Journal of Medicinal Chemistry
2018
DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators
Bioorganic & Medicinal Chemistry Letters
2017
Targeting Nuclear Receptors in Neurodegeneration and Neuroinflammation
Journal of Medicinal Chemistry
2021
Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain
ACS Medicinal Chemistry Letters
2021
l-Thyroxin and the Nonclassical Thyroid Hormone TETRAC Are Potent Activators of PPARγ
Journal of Medicinal Chemistry
2020
Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation
Journal of Medicinal Chemistry
2019
Structure-Based Approach toward Identification of Inhibitory Fragments for Eleven-Nineteen-Leukemia Protein (ENL)
Journal of Medicinal Chemistry
2018
The orphan nuclear receptor Nurr1 is responsive to non-steroidal anti-inflammatory drugs
Communications Chemistry
2020
Discovery of the First in Vivo Active Inhibitors of the Soluble Epoxide Hydrolase Phosphatase Domain
Journal of Medicinal Chemistry
2019
Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation
Scientific Reports
2018
De Novo Design of Nurr1 Agonists via Fragment-Augmented Generative Deep Learning in Low-Data Regime
Journal of Medicinal Chemistry
2023
Endogenous vitamin E metabolites mediate allosteric PPARγ activation with unprecedented co-regulatory interactions
Cell Chemical Biology
2021
Design of Natural‐Product‐Inspired Multitarget Ligands by Machine Learning
ChemMedChem
2019
Therapeutic modulation of retinoid X receptors – SAR and therapeutic potential of RXR ligands and recent patents
Expert Opinion on Therapeutic Patents
2019
Prospective de novo drug design with deep interactome learning
Nature Communications
2024
Photohormones Enable Optical Control of the Peroxisome Proliferator-Activated Receptor γ (PPARγ)
Journal of Medicinal Chemistry
2020
Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype
ACS Medicinal Chemistry Letters
2019
Optical control of the nuclear bile acid receptor FXR with a photohormone
Chemical Science
2020
Design and Structural Optimization of Dual FXR/PPARδ Activators
Journal of Medicinal Chemistry
2020
Hybrid Reporter Gene Assays: Versatile In Vitro Tools to Characterize Nuclear Receptor Modulators
Methods in Molecular Biology
2019
A Consensus Compound/Bioactivity Dataset for Data-Driven Drug Design and Chemogenomics
Molecules
2022
A dual farnesoid X receptor/soluble epoxide hydrolase modulator treats non-alcoholic steatohepatitis in mice
Biochemical Pharmacology
2019
Development of a Potent Nurr1 Agonist Tool for In Vivo Applications
Journal of Medicinal Chemistry
2023
Learning from Nature: From a Marine Natural Product to Synthetic Cyclooxygenase‐1 Inhibitors by Automated De Novo Design
Advanced Science
2021
Heterodimer formation with retinoic acid receptor RXRα modulates coactivator recruitment by peroxisome proliferator-activated receptor PPARγ
Journal of Biological Chemistry
2021
Nurr1 Modulation Mediates Neuroprotective Effects of Statins
Advanced Science
2022
Zafirlukast Is a Dual Modulator of Human Soluble Epoxide Hydrolase and Peroxisome Proliferator-Activated Receptor γ
Frontiers in Pharmacology
2019
Scaffold hopping from synthetic RXR modulators by virtual screening and de novo design
MedChemComm
2018
Medicinal Chemistry and Chemical Biology of Nurr1 Modulators: An Emerging Strategy in Neurodegeneration
Journal of Medicinal Chemistry
2022
Oxaprozin Analogues as Selective RXR Agonists with Superior Properties and Pharmacokinetics
Journal of Medicinal Chemistry
2021
Clinical outcome of biomarker-guided therapies in adult patients with tumors of the nervous system
Neuro-Oncology Advances
2023
Fragment-like Chloroquinolineamines Activate the Orphan Nuclear Receptor Nurr1 and Elucidate Activation Mechanisms
Journal of Medicinal Chemistry
2021
Multi-Target Drugs for Kidney Diseases
Kidney360
2021
Selective Optimization of Pranlukast to Farnesoid X Receptor Modulators
ChemMedChem
2018
Second-Generation Dual FXR/sEH Modulators with Optimized Pharmacokinetics
Journal of Medicinal Chemistry
2021
Chemical Starting Matter for HNF4α Ligand Discovery and Chemogenomics
International Journal of Molecular Sciences
2020
Urate transporter inhibitor lesinurad is a selective peroxisome proliferator-activated receptor gamma modulator (sPPARγM) in vitro
Scientific Reports
2018
Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPARγ Modulation
Journal of the American Chemical Society
2023
Design of a Potent TLX Agonist by Rational Fragment Fusion
Journal of Medicinal Chemistry
2022
Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor γ Agonists/Soluble Epoxide Hydrolase Inhibitors
Journal of Medicinal Chemistry
2021
A triple farnesoid X receptor and peroxisome proliferator-activated receptor α/δ activator reverses hepatic fibrosis in diet-induced NASH in mice
Communications Chemistry
2020
Propranolol Activates the Orphan Nuclear Receptor TLX to Counteract Proliferation and Migration of Glioblastoma Cells
Journal of Medicinal Chemistry
2021
Dual Farnesoid X Receptor/Soluble Epoxide Hydrolase Modulators Derived from Zafirlukast
ChemMedChem
2019
A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences
ACS Medicinal Chemistry Letters
2019
The Transcriptional Repressor Orphan Nuclear Receptor TLX Is Responsive to Xanthines
ACS Pharmacology & Translational Science
2021
Synthetic Activators of Cell Migration Designed by Constructive Machine Learning
ChemistryOpen
2019
Biosynthesis of prostaglandin 15dPGJ2 -glutathione and 15dPGJ2-cysteine conjugates in macrophages and mast cells via MGST3
Journal of Lipid Research
2022
A Photohormone for Light-Dependent Control of PPARα in Live Cells
Journal of Medicinal Chemistry
2021
Systematic Assessment of Fragment Identification for Multitarget Drug Design
ChemMedChem
2021
Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPARγ Modulator
Journal of Medicinal Chemistry
2021
A New FXR Ligand Chemotype with Agonist/Antagonist Switch
ACS Medicinal Chemistry Letters
2021
Development and Profiling of Inverse Agonist Tools for the Neuroprotective Transcription Factor Nurr1
Journal of Medicinal Chemistry
2021
Opportunities and challenges in targeting orphan nuclear receptors
Chemical Communications
2023
Glucocorticoids regulate lipid mediator networks by reciprocal modulation of 15-lipoxygenase isoforms affecting inflammation resolution
Proceedings of the National Academy of Sciences
2023
Scaffold Hopping from Amodiaquine to Novel Nurr1 Agonist Chemotypes via Microscale Analogue Libraries
ChemMedChem
2022
Illuminating the druggable genome through patent bioactivity data
PeerJ
2023
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
Food & Function
2023
Differential Therapeutic Effects of FXR Activation, sEH Inhibition, and Dual FXR/sEH Modulation in NASH in Diet-Induced Obese Mice
ACS Pharmacology & Translational Science
2021
A Selective Modulator of Peroxisome Proliferator-Activated Receptor γ with an Unprecedented Binding Mode
Journal of Medicinal Chemistry
2020
Chemogenomics for NR1 nuclear hormone receptors
Nature Communications
2024
Exploring Fatty Acid Mimetics as NR4A Ligands
Journal of Medicinal Chemistry
2023
Activity Screening of Fatty Acid Mimetic Drugs Identified Nuclear Receptor Agonists
International Journal of Molecular Sciences
2022
Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms
International Journal of Molecular Sciences
2020
Structural optimization and in vitro profiling of N-phenylbenzamide-based farnesoid X receptor antagonists
Bioorganic & Medicinal Chemistry
2018
Development of Nuclear Receptor Modulators
Methods in Molecular Biology
2018
Allosteric modulation of the farnesoid X receptor by a small molecule
Scientific Reports
2018
Boosting Anti-Inflammatory Potency of Zafirlukast by Designed Polypharmacology
Journal of Medicinal Chemistry
2018
Therapeutic Potential of Peroxisome Proliferator-Activated Receptor Modulation in Non-Alcoholic Fatty Liver Disease and Non-Alcoholic Steatohepatitis
Nuclear Receptor Research
2017
Therapeutic applications of the versatile fatty acid mimetic WY14643
Expert Opinion on Therapeutic Patents
2016
Design and synthesis of fused soluble epoxide hydrolase/peroxisome proliferator-activated receptor modulators
MedChemComm
2016
N-Benzylbenzamides: A Novel Merged Scaffold for Orally Available Dual Soluble Epoxide Hydrolase/Peroxisome Proliferator-Activated Receptor γ Modulators
Journal of Medicinal Chemistry
2015
Sar Studies on Fxr Modulators Led to the Discovery of the First Combined Fxr Antagonistic/Tgr5 Agonistic Compound
Future Medicinal Chemistry
2016
Anthranilic acid derivatives as nuclear receptor modulators—Development of novel PPAR selective and dual PPAR/FXR ligands
Bioorganic & Medicinal Chemistry
2015
Chances and Challenges of RXRγ Targeting for Regenerative Multiple Sclerosis Treatment
Future Medicinal Chemistry
2015
Fragmentation of GW4064 led to a highly potent partial farnesoid X receptor agonist with improved drug-like properties
Bioorganic & Medicinal Chemistry
2015
Natural Compound Renews Hope for Diabetes and Obesity Therapeutic Target
Future Medicinal Chemistry
2015
Pharmacokinetic properties of MH84, a γ-secretase modulator with PPARγ agonistic activity
Journal of Pharmaceutical and Biomedical Analysis
2015
Pirinixic Acids: Flexible Fatty Acid Mimetics with Various Biological Activities
Future Medicinal Chemistry
2015
Anthranilic acid derivatives as novel ligands for farnesoid X receptor (FXR)
Bioorganic & Medicinal Chemistry
2014
Characterizing ligands for farnesoid X receptor – availablein vitrotest systems for farnesoid X receptor modulator development
Expert Opinion on Drug Discovery
2013
Medicinal Chemistry and Pharmacological Effects of Farnesoid X Receptor (FXR) Antagonists
Current Topics in Medicinal Chemistry
2014
Novel prostaglandin receptor modulators – Part II: EP receptor modulators; a patent review (2002 – 2012)
Expert Opinion on Therapeutic Patents
2013
Novel prostaglandin receptor modulators: a patent review (2002 – 2012) – part I: non-EP receptor modulators
Expert Opinion on Therapeutic Patents
2012
Repairing mutated proteins – development of small molecules targeting defects in the cystic fibrosis transmembrane conductance regulator
Expert Opinion on Drug Discovery
2013
New Hope Or Drawbacks: Will Chronic Kidney Disease Be Treatable with Small Molecules In The Near Future?
Future Medicinal Chemistry
2012
Nicht‐agonistische Inhibitoren der Cdk5‐abhängigen Phosphorylierung von PPARγ als Insulin‐Sensitizer der Zukunft?
Pharmazie in unserer Zeit
2012
Novel Strategies To Control Lipid Metabolism: Can The Antisense Drug Mipomersen Fulfill The Unmet Need?
Future Medicinal Chemistry
2012
Nuclear Receptors As Pharmaceutical Targets: Rise Of FXR And Rebirth Of PPAR?
Future Medicinal Chemistry
2012
Schilddrüsentherapeutika
Pharmazie in unserer Zeit
2012
Innovations in the Treatment of Cystic Fibrosis: Outriders for the Treatment of Diseases with Other Genetic Defects?
Future Medicinal Chemistry
2011

Education

Ludwig-Maximilians-Universität München

M.Sc., Pharmaceutical Sciences / February, 2011

Munich

Ludwig-Maximilians-Universität München

State Exam, Pharmacy / April, 2011

Munich

Goethe University Frankfurt

Ph.D., Pharmaceutical & Medicinal Chemistry / February, 2015

Frankfurt am Main

Experience

Goethe University Frankfurt

Research Associate / June, 2011February, 2015

Goethe University Frankfurt

Junior Group Leader / March, 2015April, 2019

Goethe University Frankfurt

Group Leader / May, 2019May, 2021

ETH Zurich

PostDoc / March, 2017February, 2019

Ludwig-Maximilians-University Munich

Full Professor/Chair / June, 2021Present

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