1. Protein structure files: protein structures collected from the PDB database complied with the following criteria: 1) X-ray structures with resolution of 2.5Å or better, if available 2) if two or more structures were available, that with the best solution was selected 3) a structure with a ligand bound to its nucleotide binding site was selected 4) non-modified and non-phosphorylated residues found in the binding site were selected with priority 5) the organism was human.
2. Test compound files: test compound structure files in 2D format were downloaded from PubChem, and converted into 3D using CORINA version 3.4 for the docking simulation.
3. Molecular docking simulation: the use of the docking tools was the same as mentioned in the re-docking experiment.
2. Test compound files: test compound structure files in 2D format were downloaded from PubChem, and converted into 3D using CORINA version 3.4 for the docking simulation.
3. Molecular docking simulation: the use of the docking tools was the same as mentioned in the re-docking experiment.
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