Fig. 7.

Network-based representation of ChEMBL chemical space corresponding to the fomulae found in the HS samples, which were highly correlated (Spearman's rank correlation ≤ -0.7) with EC50. A network node represents chemical structure and it is labeled with the corresponding formula. An edge is drawn between a pair of nodes if the Tanimoto similarity index value was not lower than 0.8. Nodes and edges are colored by Spearman's rank correlation value. Structures presented in Table 2 are shown in green. Clusters of structures discussed in the text are highlighted by orange and their representative structures are shown. (For interpretation of the references to color in this figure legend, the reader is referred to the Web version of this article.)