We next optimize designs for each cluster. For the designs, the ligand with the greatest sum similarity to the cluster is the reference ligand. We generated perturbation maps with 2𝑛 𝑖 and 𝑛 𝑖 ln(𝑛 𝑖 ) edges for A and D-optimal designs, where 𝑛 𝑖 is the variable number of nodes for clusters in the set {𝑑 𝑖 }. The A and D-optimal maps for 𝑑 0 at 2𝑛 edges are shown in Fig. , where the edge colors illustrate the edge weights. The perturbation maps for each cluster with 𝑛 ln(𝑛) edges are shown in Supplemental Fig. . For the smaller ligand groups, 𝑑 0 with six ligands and 𝑑 2 with nine ligands, the A-optimal and D-optimal designs vary by only one and a few edges, respectively (Tables and). For cluster 𝑑 2 , A-optimal and D-optimal designs share a common core of 15 out of 19 edges. Notably, three edges exclusive to the A-optimal design connect to the reference ligand, lig_76. While the D-optimal design lacks these connections to the reference, the edges exclusive to the D-optimal designs are of higher weight (Table ).