SIDERITE: Unveiling hidden siderophore diversity in the chemical space through digital exploration
Ruolin He, Shaohua Gu, Jiazheng Xu, Xuejian Li, Haoran Chen, Zhengying Shao, Fanhao Wang, Jiqi Shao, Wen‐Bing Yin, Long Qian, Zhong Wei, Zhiyuan Li
Abstract
In this work, we introduced a siderophore information database (SIDERTE), a digitized siderophore information database containing 649 unique structures. Leveraging this digitalized data set, we gained a systematic overview of siderophores by their clustering patterns in the chemical space. Building upon this, we developed a functional group-based method for predicting new iron-binding molecules with experimental validation. Expanding our approach to the collection of open natural products (COCONUT) database, we predicted a staggering 3199 siderophore candidates, showcasing remarkable structure diversity that is largely unexplored. Our study provides a valuable resource for accelerating the discovery of novel iron-binding molecules and advancing our understanding of siderophores.