The two descriptors within the top 10 features of mordred-LE80-RF, where higher values are associated with positive predictions, are M or03p and F ilterItLogS. The latter represents a group-based contribution method, similar to logP calculation methods, to compute the solubility of a compound. Thus, the corresponding mixture descriptor represents the average solubility of all constituents of the micelle; a mixture with high average LogS value enables high loading beyond LE values of 80%. At last, M or03p is a 3D-MoRSE descriptor that encodes for the distribution of molecular polarizability across the surface of the compound (based on the concept of scattering functions ), with curcumin and MeOx repeating units providing both relatively high values. In the study of Hwang et al. , the number of rotatable bonds in drug molecules has been mentioned as additional parameter for drug loading, favoring more flexible compounds. While not listed in the top 10 features based on SHAP values, descriptors nRot and RotRatio are detected as important properties (within the top 20) for most models that are based on the mordred subset.