The chemotherapeutic molecule docetaxel (DTXL) was considered as a test drug, both in its free form or conjugated to other molecules, like oleic lipid (OA) and PEG chains with two different degrees of polymerization N (N = 10 and 25). Atomistic topologies for PLGA, DTXL, PEG10 (PEG chain with N = 10) and PEG25 (PEG chain with N = 25), water (W), octanol (O) and acetone (PPN) solvents were built using the united-atom (UA) 2016H66 force field. Coarse grained (CG) topologies for PLGA, DTXL, DTXL-oleic acid conjugate (OA-DTXL), and PEG-DTXL conjugates with PEG chains of two different lengths (PEG10-DTXL and PEG25-DTXL) were constructed according to the definition of the MARTINI forcefield v2.2. CG Models for oleic acid (OA) and polyethylene glycol (PEG) moieties, ions, water, octanol and acetone solvents were readily available from the MARTINI website (). Following a similar approach as for the PEG parametrization, the PLGA and DTXL models were built aiming at reproducing partitioning free energies computed at atomistic resolution for the selected solvents.