David Koes edited FAK_FAK_with_its_best__.tex  over 8 years ago

Commit id: 15e6e108b26688e3f40acce07ebf05d1b0754e2b

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FAK \subsection*{FAK}  FAK with its best SMARTS expression and approach performed significantly better than random performance for the FOMS method (cite stat table). Even with the best SMARTS expression and approach, the VAMS method performed worse than random performance for FAK (cite table).   FAK inhibition relies on hydrogen-bonding interactions with Cys502 and Arg426, along with an important hydrophobic interaction with Leu553 in the active site (cite FAK). Only the interaction with Cys502 is covered by the SMARTS expression and fragment pre-alignment. This indicates that other decoy compounds could be scored more favorably with FOMS since it would only focus on the fragment choice that highlights one of 3 key interactions. FAK inhibitors are supposed to be ATP-competitive, so it makes sense that only a small piece of the inhibitor cannot represent the entire binding mode of inhibition.