4a. The team short-listed 1,521 potential compounds with predicted A grades and selected a subset of 193 readily available molecules through clustering for experimental testing. Among these, 20 compounds exhibited IC 50 values below 30 µM for a primary hit rate of 10.3% (Fig. ), which outperformed the hit rate of user-assigned grade A compounds (0%, Supporting Table ). In comparison, the primary hit rate using other compound selection methods such as shape similarity to the known ligand conformation and raw docking score was 5.3%.