From each calculated binary fingerprint (Metal-FP1, Metal-FP2, and Metal-FP3), the Jaccard distances were calculated for each pair of compounds in the dataset (MetAP DB) using a distance matrix approach. For each fingerprint version, the distance matrix data was used to create a dendrogram based on the jerarquic clustering method. Additionally, the calculated Jaccard distance (1 -similarity) for each pair of compounds within and outside the same group in the data set ("metallodrug", "imagenology metallodrug", "radioimagenology metallodrug", "radiotherapy metallodrug" or "photodynamic metallodrug") was analyzed using box plot representations. The Python programming codes were developed to be run in the Google Colab platform, available at . To guarantee the accessibility to this protocol, this same code is also available in the supplementary material.