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Showing 1–3 of 3 results
Advanced filters: Author: Christos Iliopoulos-Tsoutsouvas Clear advanced filters

  • Tummino et al. dock 74 million molecules against the human cannabinoid-1 receptor to find uM ligands. Optimization led to a nM agonist conferring analgesia with reduced side effects in mice, highlighting its potential as a pain therapeutic and the promise of a structure-based approach.

    • Tia A. Tummino
    • Christos Iliopoulos-Tsoutsouvas
    • Brian K. Shoichet
    ResearchOpen Access
    Nature Communications
    Volume: 16, P: 1-19

  • V-SYNTHES, a scalable and computationally cost-effective synthon-based approach to compound screening, identified compounds with a high affinity for CB2 and CB1 in a hierarchical structure-based screen of more than 11 billion compounds.

    • Arman A. Sadybekov
    • Anastasiia V. Sadybekov
    • Vsevolod Katritch
    Research
    Nature
    Volume: 601, P: 452-459

  • Tetrahydrocannabinol (THC) analogs target the cannabinoid receptor CB1 for therapeutic and psychoactive effects. Here, the authors determine spatiotemporal ligand interactions critical for potency, efficacy, off-rates and drug design.

    • Thor S. Thorsen
    • Yashraj Kulkarni
    • David E. Gloriam
    ResearchOpen Access
    Nature Communications
    Volume: 16, P: 1-13