A CG MARTINI models for PLGA, DTXL and DTXL-conjugates was built and validated against all-atom models. In the case of PLGA, structural and solubility properties relevant for mass transport problems were determined as well as the relative miscibility with PEG chains at varying concentration ratio and molecular weights. Then, the retention of docetaxel and its conjugates with varying solubility (from the most hydrophobic oleic lipid to the hydrophilic PEG polymer with two different lengths) within PLGA matrix was predicted. Finally, correlations between the experimental release rates and translocation energies Δ𝐺 # * from the PLGA matrix were assessed. Fast release kinetics properly corresponded to lower translocation barriers Δ𝐺 # * .