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<p>In this research, we have utilized similarity analysis, synthetic accessibility assessment, and fragment design strategies to examine fluorescent chromophores. An experimental database of optical properties containing greater than 7,000 unique chromophores was utilized to assess the distribution of compounds with high photoluminescence quantum yield (PLQY). The SYnthetic Bayesian Accessibility (SYBA) scoring system was utilized to determine compounds with high fluorescence efficiencies and synthetic accessibility. Three representative compounds of high PLQY (H6, H7, H10) were utilized as standards and compared to the Harvard Organic Photovoltaic Database (HOPV15), demonstrating their structural uniqueness compared to a wide range of organic compounds. Chemical network analysis of the compounds demonstrated diversity in the structure of the compounds and their relation to fluorescence efficiencies. Fragment design using the BRICS algorithm generated greater than 2,600 compounds, some of which exhibited high structural similarity to high-efficiency fluorescent compounds and high synthetic accessibility scores.</p>

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Navigating the Fluorophore Chemical Cosmos: Integrative Similarity Topology, SYBA-Guided Synthesizability, and BRICS-Driven Molecular Reassembly

  • 期刊论文

  • 发表日期：

    2026年6月19日

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  • Rawiyah Alkahtani,
  • Sumaira Naeem,
  • Norah Alomayrah,
  • M. S. Al-Buriahi

摘要

In this research, we have utilized similarity analysis, synthetic accessibility assessment, and fragment design strategies to examine fluorescent chromophores. An experimental database of optical properties containing greater than 7,000 unique chromophores was utilized to assess the distribution of compounds with high photoluminescence quantum yield (PLQY). The SYnthetic Bayesian Accessibility (SYBA) scoring system was utilized to determine compounds with high fluorescence efficiencies and synthetic accessibility. Three representative compounds of high PLQY (H6, H7, H10) were utilized as standards and compared to the Harvard Organic Photovoltaic Database (HOPV15), demonstrating their structural uniqueness compared to a wide range of organic compounds. Chemical network analysis of the compounds demonstrated diversity in the structure of the compounds and their relation to fluorescence efficiencies. Fragment design using the BRICS algorithm generated greater than 2,600 compounds, some of which exhibited high structural similarity to high-efficiency fluorescent compounds and high synthetic accessibility scores.