Figure 6

Figure 6. Cross-reactivity prediction for select kinases.
The set of indicated kinase structures co-crystalized with unique small molecule inhibitors was processed into a database of pocket field potentials. For each pocket from a kinase, a unique pocket field potential was generated. Then, ligands were docked into pocket potentials, including those from their native kinases. The Y axis of the plot corresponds to inhibitors, while X axis corresponds to their respective kinases. The warmer color represents higher probability that a ligand will inhibit a particular kinase. Thus, the most selective kinase ligand in the given example is balanol from 1BX6, while the least selective is ADP from 1AQ2.

Figure 6