Advanced search

Filter By:

Journal Check one or more journals to show results from those journals only.

Choose more journals

Article type Check one or more article types to show results from those article types only.
Subject Check one or more subjects to show results from those subjects only.
Date Choose a date option to show results from those dates only.

Custom date range

Clear all filters
Sort by:
Showing 1–9 of 9 results
Advanced filters: Author: Uwe Grether Clear advanced filters

  • Efficient lead optimization in drug discovery requires improving potency, synthetic accessibility, and physicochemical properties. Here, the authors utilize machine learning to screen large chemical spaces, demonstrating automated selection of optimized molecules to improve cycle times.

    • David F. Nippa
    • Kenneth Atz
    • Gisbert Schneider
    ResearchOpen Access
    Nature Communications
    Volume: 16, P: 1-12

  • Late-stage functionalization of complex drug molecules is challenging. To address this problem, a discovery platform based on geometric deep learning and high-throughput experimentation was developed. The computational model predicts binary reaction outcome, reaction yield and regioselectivity with low error margins, enabling the functionalization of complex molecules without de novo synthesis.

    • David F. Nippa
    • Kenneth Atz
    • Gisbert Schneider
    ResearchOpen Access
    Nature Chemistry
    Volume: 16, P: 239-248

  • Nonselective engagement of GPCR signaling pathways by GPCR-targeting drugs can reduce treatment efficacy and cause side effects. The authors show that signaling selectivity in CB2R can be tuned by reshaping allosteric networks, offering insights for more precise therapies.

    • Adrian Morales-Pastor
    • Tamara Miljuš
    • Jana Selent
    ResearchOpen Access
    Nature Communications
    Volume: 16, P: 1-14

  • CB2 receptor agonists are developed as potential analgesics or immune-modulatory compounds. Here, the authors characterize the pharmacological properties of widely used CB2 receptor agonists and antagonists, recommending three that appear most suitable for in vitro and in vivostudies.

    • Marjolein Soethoudt
    • Uwe Grether
    • Mario van der Stelt
    ResearchOpen Access
    Nature Communications
    Volume: 8, P: 1-14

  • An inhibitor of NAPE-PLD involved in lipid biosynthesis lowers levels of the endocannabinoid anandamide and other N-acylethanolamines in cells and mouse brain and activates the hypothalamus–pituitary–adrenal axis and impaired fear extinction.

    • Elliot D. Mock
    • Mohammed Mustafa
    • Mario van der Stelt
    Research
    Nature Chemical Biology
    Volume: 16, P: 667-675

  • Chemotherapy-induced peripheral neuropathy (CIPN) represents a major reason for discontinuation of treatment. Here, the authors show that LEI-515, a peripherally restricted monoacylglycerol lipase inhibitor, suppresses CIPN without inducing central nervous system side effects or physical dependence.

    • Ming Jiang
    • Mirjam C. W. Huizenga
    • Mario van der Stelt
    ResearchOpen Access
    Nature Communications
    Volume: 14, P: 1-19

  • The use of data-driven generative models for drug design is challenging due to the scarcity of data. Here, the authors introduce a “zero-shot" generative deep model to enable the generation of molecules by both structure- and ligand-based drug design and apply it to design PPARγ agonists with desired properties.

    • Kenneth Atz
    • Leandro Cotos
    • Gisbert Schneider
    ResearchOpen Access
    Nature Communications
    Volume: 15, P: 1-18

  • Late-stage functionalization of drug molecules can tune their properties without the need for entirely new syntheses, however, predicting reactivity and planning synthesis for late-stage C-H activation remains challenging. Here, the authors develop a reaction screening approach combining high-throughput experimentation with computational graph neural networks to identify suitable substrates that can be used for late-stage C-H alkylation via Minisci-type chemistry.

    • David F. Nippa
    • Kenneth Atz
    • Gisbert Schneider
    ResearchOpen Access
    Communications Chemistry
    Volume: 6, P: 1-11