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Published on: July 19, 2022
Navigating the Fluorophore Chemical Cosmos: Integrative Similarity Topology, SYBA-Guided Synthesizability, and
Rawiyah Alkahtani1, Sumaira Naeem2, Norah Alomayrah3
1Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia.
Abstract:
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.
