1. Enrichment analysis to assess the ability of the docking configuration to distinguish between active and decoy ligands. Here, the range of docking scores for active ligands is important to define an appropriate transformation function, 𝑃 ∈ [0, 1], that normalizes the raw score such that it can be integrated into 𝑆(𝑥). Ultimately, the agent learns to propose compounds that score well using the given docking configuration.