The study of the structure and function of metalloproteins is a central subject of inorganic biochemistry. Starting from the 2000s, computational methods have flanked experimental research by exploiting the ever-increasing computing power and the huge amount of data produced by omics technologies. In this article, we retrace the major advancements that brought bioinformatics from being of minor relevance to being an essential tool for today's inorganic biochemists, focusing on the contributions coming from the Magnetic Resonance Center (CERM) of Florence, where we have been developing for twenty years methods and resources to investigate metalloproteins with computational approaches.