Fig. 6.

Cheminformatic analyses of polycyclic compounds with a medium-sized ring library. PCA and PMI plots of 30 medium-membered ring library (Med Lib) members, established reference sets of 40 brand-name drugs (without including the top-selling steroid drugs), 25 steroid drugs, 25 diverse steroids and terpenoid natural products and 25 diverse medium-membered ring natural products. The hypothetical average structure for each series (−AVG) is also shown. a PCA plot of PC1 versus PC2. b PCA plot of PC1 versus PC3. c PCA plot of PC2 versus PC3. The first three principal components account for 72% of the variance in the complete dataset, with individual contributions of 29.6%, 27.9%, and 14.4%, respectively. More than 90% of the variance in the complete 20-dimensional dataset is accounted for by the first six principal components (PC1–PC6). d PMI plot showing the three-dimensional shape of the lowest-energy conformations of each compound. Expanded PCA and PMI plots are in Supplementary Figures 4, and complete data are in Source Data