Figure 4.

Visualization of the SMILES attention weights. Neural attention on molecules available in the web service. The molecular attention maps demonstrate how the model’s attention is shifted when the thiazole group in Masitinib is replaced by a piperazine group in Imatinib. The change in attention across the two molecules is particularly concentrated around the affected rings, signifying that these functional groups play an important role in the mechanism of action for these tyrosine kinase inhibitors when they act on a CML cell line.