Fig. 4: Final set of 34 NR3 CG compounds.
a Chemical structures and most common names of the selected NR3 CG compounds. b Pie charts of the number of compounds per subfamily and the number of diverse skeletons per NR3 subfamily. c Potency distribution of known NR3 ligands (≤10 μM from dataset27) with selected CG compounds highlighted as stars, shown as the negative decadic logarithm of potency. d Heatmap of the pairwise Jaccard-Tanimoto similarity of the selected NR3 CG compounds computed on Morgan fingerprints. Axes represent the selected NR3 CG compounds. e Distribution of known NR3 ligands (grey, ≤10 μM from dataset27) and the selected NR3 CG compounds (highlighted as stars and colored by NR3 subfamilies) visualized by dimensionality reduction with t-distributed stochastic neighbor embedding (t-SNE) computed on Morgan fingerprints. The axes represent the t-SNE dimensions.
