FIGURE 9.

The ability of the two Autogrow protocols in the benchmark lead-optimization run to produce compounds that have a high degree of similarity with regard to shape and electrostatic properties to the crystallographic ligands, chosen as reference. The probability distribution of the ET _combo score for compounds populating each generation is reported as a histogram, where the vertical axis reports the probability density while the horizontal axis reports the ET _combo value. Two distributions are reported within each plot: the blue bars refer to compounds generated with the VINA protocol, while the orange bars refer to compounds generated with the IFP_CS one.