Fig. 7. Results for HIV inhibitors discovery with high pIC50 for three HIV inhibition targets: CCR5, INT, and RT. (a) Comparison of pIC50 for two molecular sets. Pink indicates pIC50 for a set of 10 000 molecules generated by RL-guided combinatorial chemistry. Blue indicates pIC50 for a set of 10 000 drug-like molecules that were randomly sampled from the ChEMBL database.20 The mean and maximum pIC50 values for each outcome are represented numerically, while the box is set with percentiles 25 and 75, and the whiskers extend to the 5th and 95th percentiles. (b) Policy changes in BRICS molecular fragment selection according to the training steps. The left-hand side of the figure shows the number of appearances for 25 molecular fragments with the biggest change. The vertical and horizontal axes of the left-hand side blue–red plot represent the type of fragment and the training iteration, respectively. Blue–red indicates the number of generated molecules that have the fragment among the 10 000 generated molecules.
