Appendix 1-table 2. Optimal design information for cluster 𝑑 0 of Fig. and Supplemental Fig. . Edges are labeled by their design type: 'A, D' means the edge exists in both the A and D-optimal design, the label 'A' is for edges exclusive to the A-optimal design, and the label 'D' is for edges exclusive to the D-optimal design. The reference ligand, lig_09, is shown in bold text. D-optimal designs with 𝑛 ln(𝑛) edges of (A1) cluster 𝑑 0 , (A2) cluster 𝑑 1 , and (A3) cluster 𝑑 2 . A weight of 1 is the highest similarity, shown in green and a weight of 0 is dissimilar, shown in red. (B1) Depictions of ligands in cluster 𝑑 0 . (B2) Additional information on the optimal designs of cluster 𝑑 1 . Histograms of the edge weights that differ between the A-optimal (orange) and D-optimal (purple) designs for cluster 𝑑 1 . Vertical dashed lines show the average weight of the distributions. (B3) Depictions of ligands in cluster 𝑑 2 .