DyeLeS: a web platform for predicting and classifying fluorescence properties of bioactive molecules
Jiangcheng Xu, Wenbo Yu, Nan Run Zhou, Jiamin Zhong, Jintian Lyu, Zhihao Su, Yu Chen, Kui Du · RSC Advances · 2025
) prediction. Leveraging DyeLeS, this study constructed FluoBioDB, the first publicly available library of fluorescent bioactive compounds, encompassing 32 865 structurally diverse molecules, including kinase inhibitors and GPCR modulators. Case analyses indicate that FluoBioDB compounds typically possess polycyclic conjugated frameworks, donor-acceptor (D-A) structures, and rigid planar cores, endowing them with strong potential for applications in bioimaging, targeted therapy, and theranostics. This work presents a robust computational framework and a valuable molecular resource to facilitate the rapid discovery and optimization of fluorescent drug candidates. All source codes and datasets are available at https://github.com/MolAstra/DyeLeS, and the web server can be accessed at https://dyeles.molastra.com.