We employed t-SNE (Figure ) to visualize chemical space and identify compound clusters, while PMI (Figure ) was used to evaluate the shape-likeness of the inhibitors. Initially, the most effective way to explore these active compounds involved MACCS keys (166-bits) and ECFP4 fingerprints (see supplementary data Figure ), using the Multiple Activity Analyzer developed by our research group to visualize the "chemical multiverse" (Espinoza-Castañeda & Medina-Franco, 2025) to describe and cluster structural features of S. aureus dataset. Additional methods, such as principal component analysis (PCA;