Fig. 4

Linear correlation diagrams for the experimental versus calculated hydration free energies for a training set of a total of 516 molecules without IHB parameters, b test set of 247 SAMPL4 and FSD molecules without IHB parameters, c training set of 516 molecules with IHB parameters, and d test set of 247 SAMPL4 and FSD molecules with IHB parameters. Indicated in red circles are the solute molecules involving IHBs