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. 2016 Sep 21;6:33534. doi: 10.1038/srep33534

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Copyright © 2016, The Author(s)

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The most active inhibitor, A84 (in sticks), is used as an example to illustrate the CoMSIA fields (in grids). CoMSIA fields (A) Yellow – sterically unfavorable region; Green – sterically favorable region; (B) Blue – electronegative unfavorable (or electropositive favorable) region; Red – electronegative favorable (or electropositive unfavorable) region; (C) Cyan – hydrophobicity unfavorable region; Black – hydrophobicity favorable region. (D) Overlapping the CoMSIA fields to TNIK kinase domain (in lines). Yellow dashed lines indicated the hydrogen bonds with the hinge.