Similar trends can be seen in Ca-MOF linkers (Figure ). Clusters 1-17 offer a high likelihood of biocompatible linkers, while clusters 27-35 are less favorable. Caution is essential when exploring the space within the remaining clusters. In the case of Zr-MOF linkers (Figure ), clusters 1-7 appear to ensure high biocompatibility, while clusters 8-16 may pose an increased risk of toxicity, and clusters 17-25 are generally unsuitable for consideration. A noteworthy observation is that a significant majority of the experimentally reported MOFs predicted to be safe lack porosity, as evident in Figure . Given the intended use in drug delivery, porosity is a crucial attribute. Among the safe MOFs that do exhibit porosity, a substantial portion is Zr-based. This highlights the potential of Zr-MOFs as promising candidates for healthcare applications, primarily attributed to their high biocompatibility and superior pore characteristics. This finding aligns with our experimental validation in previous studies. It's essential to note that the limited porosity observed in most safe MOFs reflects the available experimental data and may not hold true universally. In theory, by employing the principles outlined in this study, it should be feasible to design MOFs with these safe centers while ensuring adequate porosity. Achieving this goal could benefit significantly from the application of generative artificial intelligence (AI). In Supporting Information, Section S9, in addition to the list of safe MOFs, we provide the associated pore properties as calculated using Zeo++ 64 using a helium (He) probe. Lastly, we tried to validate our model against experimentally reported data. Due to reduced incentive for publishing negative results, most of the literature focuses on MOFs that perform well in vitro and in vivo, making the data inherently biased towards highly biocompatible MOFs. Moreover, these analyses are generally performed at small time scales and, typically, do not include immunogenicity studies that could flag potential biocompatibility issues; to advance the translation of MOFs towards the clinic, these will be required.