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David Koes edited untitled.tex
over 8 years ago
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Results
P about specificity of fragments
P about VAMS performance
P about FOMS performance
P about time difference if I can
P about correlation plot
General Observations:
Protein targets with ligands that have many key interactions for their binding mode did not perform as favorably as targets with ligands that have a few key interactions. This makes sense since target with relatively few interactions could have the important features for protein inhibition covered by the SMARTS expression and fragment pre-alignment. These targets could easily reject compounds that didn’t match the SMARTS expression key for understanding the mode of inhibition.
In general, FOMS performed better than VAMS for every protein target. This indicates that it is an effective pre-screen, especially since VAMS was shown to be a very effective pre-screen earlier (cite VAMS).