Figure 1.

Data analysis pipeline performed in current work. Starting from the CMAP L1000 dataset, signatures produced at 10 μM and 24 h from 8 cell lines were extracted and used in t-SNE and distance plots. One dataset was built per cell line (GES and corresponding compound structure), and each of these datasets were restricted to compounds having known annotations (active or inactive) for the evaluated target. For each target—cell line dataset, a first model was built using the gene expression signatures (GES model). Alongside, a second counterpart model was built using the Morgan fingerprints of compounds whose signatures were used in the first model (Morgan FP model).