First, the RF-C and Similarity Baseline models were re-trained using all 10 folds. Then, each model was applied to score the AMS library. The top 1,500 ranked compounds from each model were filtered based on cost, delivery, and availability criteria (Section 4.8). The union of these two prioritized and filtered sets comprised 1,028 unique compounds, which we purchased from Sigma-Aldrich. The average cost, including dissolution in DMSO and plating, was approximately $40 per compound.