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Showing 1–2 of 2 results
Advanced filters: Author: Nikolaus Stiefl Clear advanced filters

  • Over their careers, medicinal chemists develop a gut feeling for what is a promising molecule. Here, the authors use machine learning models to learn this intuition and show that it can be successfully applied in several drug discovery scenarios.

    • Oh-Hyeon Choung
    • Riccardo Vianello
    • José Jiménez-Luna
    ResearchOpen Access
    Nature Communications
    Volume: 14, P: 1-10

  • Medicinal chemistry optimizations in the progression from hit to lead to drug candidate affect properties of small-molecule drugs such as their molecular weight and lipophilicity. This Perspective analyses the properties of orally administered small-molecule drug candidates reported in the period 2015–2022 and their corresponding hit and lead compounds, and compares them with the properties of drug candidates identified between 2000 and 2010 and their hits and leads, with the aim of improving understanding of the evolution of hit finding and optimization strategies.

    • Anita Rácz
    • Levente M. Mihalovits
    • György M. Keserű
    Reviews
    Nature Reviews Drug Discovery
    Volume: 24, P: 870-887