Fig. 3

Linear correlation diagrams for the experimental versus calculated hydration free energies for a training set of 439 FSD molecules without IHB parameters, b test set of 200 FSD molecules without IHB parameters, c training set of 439 FSD molecules with IHB parameters, and d test set of 200 FSD molecules with IHB parameters. Indicated in red circles are the solute molecules involving IHBs