In order to rapidly assess the chemical feasibility of the generated ideas, we computed the QED score for each idea, which ranged from 0.2-0.76 with a mean of 0.55, generally comparable to the value of 0.60 for the crystallized compound (Figure ). To understand the changes leading to better predicted binding affinity compared to the crystallized compound, we inspected a number of cases by hand and observed that these ideas achieved better predicted docking scores by adding small groups that are predicted to make additional, specific interactions with the target (i.e. addition of a hydroxy group in Figure panel d, which is predicted to form an additional hydrogen bond to Lysine 163). The improvements are generally reasonable structure-based suggestions that could potentially improve affinity -the original structure-based design work for this target followed a similar rational design strategy .