Version 0.52 of the FreeSolv database was downloaded from FreeSolv. This version contains 642 small neutral molecules. Aside from experimentallydetermined values, the database contains absolute free energies of hydration computed from alchemical simulations using GROMACS. A detailed description of the particular FEP methodology used can be found in Ramos Matos et al. FreeSolv calculations were performed using the GAFF 47 force field, AM1-BCC 48 partial charges and the TIP3P water model. 49,50