A comprehensive data curation process was applied to data sets to ensure data integrity. Compounds with null values, empty entries, or duplicates were removed, resulting in a final count of 4,521 compounds from ChEMBL 33, and 92 approved antivirals from DrugBank. Molecular structures were standardized using RDKit version 2024.03.5, and MolVS, following a well-established and used standardization protocol. Data sets and code notebooks are publicly accessible through DIFACQUIM's GitHub repository at .