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 1–3 of 3 results
Advanced filters: Author: Olena Savych Clear advanced filters

  • 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

  • A computational screen of an ultra-large virtual library against the structure of the melatonin receptor found nanomolar ligands, and ultimately two selective MT1 inverse agonists that induced phase advancement of the mouse circadian clock when given at subjective dusk.

    • Reed M. Stein
    • Hye Jin Kang
    • Margarita L. Dubocovich
    Research
    Nature
    Volume: 579, P: 609-614

  • Deep generative neural networks are increasingly exploited for drug discovery, but often the majority of generated molecules are predicted to be inactive. Here, an optimized protocol for generative models with reinforcement learning is derived and applied to design potent epidermal growth factor inhibitors.

    • Maria Korshunova
    • Niles Huang
    • Olexandr Isayev
    ResearchOpen Access
    Communications Chemistry
    Volume: 5, P: 1-11