Resultats de la cerca - computer-assisted simulation optimization

  1. Marine Drug Discovery through Computer-Aided Approaches

    Publicat 2024
    “…Computational approaches, chemistry simulation methods using bioinformatics and chemoinformatics tools and databases can be successfully used in the discovery, design and development of new chemical agents for therapeutic purposes by assisting in the structure elucidation of secondary metabolites, repurposing known Marine Natural Products (MNPs) for innovative therapeutic targets, identifying novel hits or leads against selected therapeutic targets and revealing mechanisms of action and supporting medicinal chemistry lead optimization programs. …”
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  2. Data Technology in Materials Modelling per Horsch, Martin Thomas, Chiacchiera, Silvia, Cavalcanti, Welchy Leite, Schembera, Björn

    Publicat 2021
    “…Semantic assets presented include the EngMeta metadata schema for research data infrastructures in simulation-based engineering and the collection of ontologies from VIMMP, including the ontology for simulation, modelling, and optimization (OSMO) and the VIMMP software ontology (VISO).…”
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