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Figure S1. The virtual image of binding site.

Figure S2. The receiver operator characteristic (ROC) curve plot obtained in the pharmacophore model validation process.

Table S1. Calculated RMSD values between thedocked and crystallized conformations for the selected four ALKinhibitors.

Table S2. Structures, bioactivities of 77 ALKinhibitors used for the pharmacophore model validation, togetherwith the fit values that were calculated by mapping withHypo1.

Table S3. Structures (in SMILES format) ofDecoy set compounds and their fit values that were calculated bymapping with Hypo1.

FilenameFormatSizeDescription
cbdd12084_sm_TableS2-S3.xls616KSupporting info item
cbdd12084_sm_FigureS1-S2-TableS1.pdf320KSupporting info item

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