The biological activities of FabI inhibitors were retrieved from ChEMBL 34 (last updated on 2024-03-28), focusing on inhibitory concentration (IC50) data, resulting in a total of 295 entries. The curation process involved analyzing and filtering out duplicate inhibitors. In cases where inhibitors were associated with different biological assays, the IC50 value from the most prominent assay group was selected to ensure consistency. Additionally, a manual review of the original references was conducted to resolve discrepancies in the IC50 values of duplicate S. aureus compounds recorded in ChEMBL. The unique Simplified Molecular Input Line Entry System (SMILES) strings of the inhibitors were standardized using the open-source cheminformatics toolkits RDKit implemented in the Spanish cheminformatics GitBook , removing salts and metals, correcting and neutralizing charges, and adjusting tautomeric forms. After eliminating erroneous and duplicate entries, molecules with molecular weight ≥ 500 Da and pIC50 ≤ 4, yielding 217 inhibitors for S. aureus were retained for further analysis.