The groebke‐blackburn‐bienaymé reaction

A Boltjes, A Dömling - European Journal of Organic Chemistry, 2019 - Wiley Online Library
Imidazo [1, 2‐a] pyridine is a well‐known scaffold in many marketed drugs, such as
Zolpidem, Minodronic acid, Miroprofen and DS‐1 and it also serves as a broadly applied …

Prospective de novo drug design with deep interactome learning

K Atz, L Cotos, C Isert, M Håkansson, D Focht… - Nature …, 2024 - nature.com
De novo drug design aims to generate molecules from scratch that possess specific
chemical and pharmacological properties. We present a computational approach utilizing …

Chemogenomics for NR1 nuclear hormone receptors

L Isigkeit, E Schallmayer, R Busch, L Brunello… - Nature …, 2024 - nature.com
Nuclear receptors (NRs) regulate transcription in response to ligand binding and NR
modulation allows pharmacological control of gene expression. Although some NRs are …

Development of a potent Nurr1 agonist tool for in vivo applications

J Vietor, C Gege, T Stiller, R Busch… - Journal of Medicinal …, 2023 - ACS Publications
Nuclear receptor related 1 (Nurr1) is a neuroprotective transcription factor and an emerging
target in neurodegenerative diseases. Despite strong evidence for a role in Parkinson's and …

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

D Merk, F Grisoni, L Friedrich… - Communications Chemistry, 2018 - nature.com
Instances of artificial intelligence equip medicinal chemistry with innovative tools for
molecular design and lead discovery. Here we describe a deep recurrent neural network for …

Molecular tuning of farnesoid X receptor partial agonism

D Merk, S Sreeramulu, D Kudlinzki, K Saxena… - Nature …, 2019 - nature.com
The bile acid-sensing transcription factor farnesoid X receptor (FXR) regulates multiple
metabolic processes. Modulation of FXR is desired to overcome several metabolic …

A dual modulator of farnesoid X receptor and soluble epoxide hydrolase to counter nonalcoholic steatohepatitis

J Schmidt, M Rotter, T Weiser, S Wittmann… - Journal of medicinal …, 2017 - ACS Publications
Nonalcoholic steatohepatitis arising from Western diet and lifestyle is characterized by
accumulation of fat in liver causing inflammation and fibrosis. It evolves as serious health …

Discovery of betulinic acid derivatives as potent intestinal farnesoid X receptor antagonists to ameliorate nonalcoholic steatohepatitis

C Zhang, Y Liu, Y Wang, X Ge, T Jiao… - Journal of Medicinal …, 2022 - ACS Publications
Farnesoid X receptor (FXR) has emerged as a promising therapeutic target for nonalcoholic
steatohepatitis (NASH) because of its tightly interwoven relationship with bile acid …

Endogenous vitamin E metabolites mediate allosteric PPARγ activation with unprecedented co-regulatory interactions

S Willems, L Gellrich, A Chaikuad, S Kluge, O Werz… - Cell chemical …, 2021 - cell.com
Vitamin E exhibits pharmacological effects beyond established antioxidant activity
suggesting involvement of unidentified mechanisms. Here, we characterize endogenously …

Exploring fatty acid mimetics as NR4A ligands

T Stiller, D Merk - Journal of Medicinal Chemistry, 2023 - ACS Publications
The ligand-activated transcription factors Nur77, Nurr1, and NOR-1 forming the NR4A family
of nuclear receptors are considered as potential targets in various pathologies, including …