Fig. 3
From: Industrial scale high-throughput screening delivers multiple fast acting macrofilaricides
Eighteen selected hits represented in chemical space. The first three principal components (PC1–3) together account for 31.6% of the overall variance in the data set39. The chemotypes show clustering in chemical space. The size of each data point is proportional to the Selection Score. Selection Score is calculated by summation of the component scores using the criteria in Supplementary Table 3. The label for each point is the ligand efficiency-dependent lipophilicity index (LELP) with values <10 considered good28. A selection of the best compound structures is shown (large spheres) in a 3D plot produced by Datawarrior39. The cluster number is indicated by colour: cluster 1 (dark blue sphere), 2 (red sphere), 3 (green sphere), 4 (dark gold sphere), 5 (light blue sphere), 6 (lilac sphere), 7 (orange sphere), 8 (teal sphere), 9 (pink sphere)
