datasets, with the Tanimoto similarity coefficient employed to gauge pairwise similarity between molecules. To assess diversity within each database, pairwise molecular similarity was computed, ascendingly ordered, and depicted in cumulative curves. A higher squared curve signifies greater database diversity, as illustrated in Figure . Independent of the molecular representation method used-whether MACCS keys (166 bits), ECFP4 or ECFP6 (1024 bits), or the recently developed MAP4 (2048 bits)database diversity can be ranked in ascending order as follows: NAPROC-13 exhibits lower diversity than UNPD-A, which, in turn, is less diverse than FDA-approved drugs. Statistical similarity values also indicate a lower diversity within compounds in NAPROC-13. However, it is important to highlight that even without this aim, NAPROC-13 demonstrates a diversity close to that of UNPD-A, despite the latter being designed to be highly diverse. NAPROC-13 closely aligns with the statistical similarity values of UNPD-A, particularly when employing molecular independent fingerprints such as ECFP and MAP4. These descriptors offer higher resolution in molecular representation, detailing specific connectivity features along each molecule, thereby contributing to their effectiveness in assessing molecular diversity. (green), FDA-approved drugs (red), and the most diverse subset of NPs (UNPD-A, blue). Dotted lines are used for ease of visualization.