Additionally, we assessed the tradeoff between finding top-scoring molecules and structural diversity by measuring the recall of the Bemis-Murcko Scaffolds and the Butina clusters of the virtual actives. We used rdkit to calculate chemical scaffolds and perform Butina clustering on Morgan fingerprints of radius 2 and length 1024. The top 10k D4 DOCK virtual actives had 4268 unique Bemis-Murcko scaffolds and 2714 Butina clusters. In contrast, the AmpC DOCK virtual actives encompassed 4519 scaffolds but 3394 clusters (Supplementary Table ).