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Normalized and non-normalized (shown as insets) distributions for (a) SGE, (b) QED, and (c) SynthA using DOCK_DN (black), HMS/HMS (red), VOH/VOH (green) and VOH/TAN (blue) simulation methods. The number of molecules with SGE scores < −50 kcal/mol, QED scores > 0.80, and SynthA scores < 3 are shown below each inset. Normalized distributions generated using the kernel density estimation method.
