Figure 9

Schematic illustration of the drug discovery process. For the proteins encoded by the selected genes (ALK, EGLN3 and NUAK1), about 1,000 compounds, selected based on the Tanimoto index from DrugBank, were tested by ChooseLD using template protein structures from PDB. The templates are specified by their PDB IDs. The ligands are specified by the PDB ID, ligand name and a sequential number. For example, 3I7C_BK2_n1 indicates ligand BK2 (1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine) included in PDB entry 3I7C [PDB: 3I7C], and n1 means no.1. The drug discovery process for EGLN3 was performed twice, with and without Fe as a ligand. When Fe was excluded as a ligand, it was regarded as a mediator. That is, Fe bounds to the protein during docking simulation, but was excluded from the Tanimoto index computation.