Figure 6.

Correlation between the predicted (ΔG_pred) and observed (ΔG_obs) binding free energies in three models (panels A to C for models 1 to 3, respectively) that were trained using the results from stochastic sampling. The solid diagonal lines indicate ideal correlation and the dashed lines indicate upper and lower error margins of 5 kJ mol^–1. Blue filled circles correspond to compounds belonging to the cluster centers as indicated by the red boxes 1–3 in Figure 5, and red filled circles correspond to remaining compounds in that cluster, and gray filled circles correspond to the remaining compounds of the data set as predicted by the model. Blue and red filled crosses in panel C indicate low-affinity Fadrozole-like compounds.