Fabian Ließmann

Reviewer #2 (Public review): Identification of key Y4R residues enables the discovery of selective non-peptide small-molecule agonists

Tim Pelczyk, Corinna Schüß, Mateusz Sklodowski, Fabian Ließmann et autres

G protein-coupled receptors (GPCRs) are central regulators of human physiology and disease, classifying them as relevant targets for therapeutic interventions. As transmembrane proteins, they convert extracellular signals into intracellular responses through agonist-induced conformational changes. Understanding how agonists stabilize active receptor conformations is …

Reviewer #1 (Public review): Identification of key Y4R residues enables the discovery of selective non-peptide small-molecule agonists

Tim Pelczyk, Corinna Schüß, Mateusz Sklodowski, Fabian Ließmann et autres

G protein-coupled receptors (GPCRs) are central regulators of human physiology and disease, classifying them as relevant targets for therapeutic interventions. As transmembrane proteins, they convert extracellular signals into intracellular responses through agonist-induced conformational changes. Understanding how agonists stabilize active receptor conformations is …

Identification of key Y4R residues enables the discovery of selective non-peptide small-molecule agonists

Tim Pelczyk, Corinna Schüß, Mateusz Sklodowski, Fabian Ließmann et autres

G protein-coupled receptors (GPCRs) are central regulators of human physiology and disease, classifying them as relevant targets for therapeutic interventions. As transmembrane proteins, they convert extracellular signals into intracellular responses through agonist-induced conformational changes. Understanding how agonists stabilize active receptor conformations is …

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Identification of key Y4R residues enables the discovery of selective non-peptide small-molecule agonists

Tim Pelczyk, Corinna Schüß, Mateusz Sklodowski, Fabian Ließmann et autres

G protein-coupled receptors (GPCRs) are central regulators of human physiology and disease, classifying them as relevant targets for therapeutic interventions. As transmembrane proteins, they convert extracellular signals into intracellular responses through agonist-induced conformational changes. Understanding how agonists stabilize active receptor conformations is …

de, us (code pays fourni par la source)

Identification of key Y 4 R residues enables the discovery of selective non-peptide small-molecule agonists

Tim Pelczyk, Corinna Schüß, Mateusz Sklodowski, Fabian Ließmann et autres

Abstract G protein-coupled receptors (GPCRs) are central regulators of human physiology and disease, classifying them as relevant targets for therapeutic interventions. As transmembrane proteins, they convert extracellular signals into intracellular responses through agonist-induced conformational changes. Understanding how agonists stabilize active receptor conformations …

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Ultra-large library screening with an evolutionary algorithm in Rosetta (REvoLd)

Paul Eisenhuth, Fabian Ließmann, Rocco Moretti, Jens Meiler

Ultra-large make-on-demand compound libraries now contain billions of readily available compounds. This represents a golden opportunity for in-silico drug discovery. One challenge, however, is the time and computational cost of an exhaustive screen of such large libraries when receptor flexibility is taken …

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CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein

Pegah Ghiabi, John J. Irwin, Austin J. Jarrett, Spencer Gardiner et autres

The CACHE challenges are a series of prospective benchmarking exercises to evaluate progress in the field of computational hit-finding. Here we report the results of the inaugural CACHE challenge in which 23 computational teams each selected up to 100 commercially available compounds …

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Cache: Utilizing ultra-large library screening in Rosetta to identify novel binders of the WD-repeat domain of Leucine-Rich Repeat Kinase 2

Fabian Ließmann, Paul Eisenhuth, Alexander Fürll, Oanh Vu et autres

Abstract In this study, we present a pipeline for identifying novel ligands targeting the Tryptophan-Aspartate-Repeat domain 40 (WDR40) of Leucine-Rich Repeat Kinase 2 (LRRK2), a protein associated with Parkinson’s disease, as part of the first Critical Assessment of Computational Hit-finding Experiments (CACHE) …

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Notch activity is modulated by the aGPCR Latrophilin binding the DSL ligand in C. elegans

Willem Berend Post, Victoria Elisabeth Groß, Daniel Matúš, Iannis Charnay et autres

The Notch pathway is a highly conserved signaling cascade across metazoans that regulates numerous physiological processes, including cell proliferation, differentiation, and fate determination. Given its fundamental roles, the pathway is tightly regulated by diverse molecules through multiple mechanisms. Here, we identify the …

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Crossover operators for molecular graphs with an application to virtual drug screening

Nico Domschke, Thomas Gatter, Richard Golnik, Paul Eisenhuth et autres

Genetic algorithms are a powerful method to solve optimization problems with complex cost functions over vast search spaces that rely in particular on recombining parts of previous solutions. Crossover operators play a crucial role in this context. Here, we describe a large …

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Similar Binding Mode of a 5-Sulfonylthiouracil Derivative Antagonist at Chemerin Receptors CMKLR1 and GPR1

Tina Schermeng, Alexander Fürll, Fabian Ließmann, Lukas von Bredow et autres

High Resolution Image Download MS PowerPoint Slide Several studies have linked chemerin/chemokine-like receptor 1 (CMKLR1) to inflammation, leukocyte recruitment, and obesity. Reduced cellular activation may reduce inflammation in adipose tissues. High-throughput screening identified a novel antagonist (VU0514009), which was optimized to compound …

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CACHE: Utilizing Ultra-Large Library Screening in Rosetta to Identify Novel Binders of the WD-Repeat Domain of Leucine-Rich Repeat Kinase 2

Fabian Ließmann, Paul Eisenhuth, Alexander Fürll, Oanh Vu et autres

In this study, we present a pipeline for identifying novel ligands targeting the Thryptophan-Aspartate-Repeat domain 40 (WDR40) of Leucine-Rich Repeat Kinase 2 (LRRK2), a protein associated with Parkinson's disease, as part of the first Critical Assessment of Computational Hit-Finding Experiments (CACHE) challenge, …

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