Figure shows an overview of the methodology to generate focused libraries of inhibitors of S. aureus through transformation rules. Overall, compounds with reported activity against FabI were retrieved from ChEMBL 34 . Data curation was done to homogenize biological assay data and fix incorrect structures, yielding 217 compounds. Then, scaffold analysis and literature review of the top 25% of the most potent inhibitors led to the selection of three representative compound inhibitors (2, 3, and 4). The three selected compounds were subject to rule-based transformations, and the newly generated compounds were ranked by predicted values in ML models using different regressors.