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David Koes edited figures/minmized/caption.tex
about 8 years ago
Commit id: c7ef5f8d4fd31f6b0a05e6c77ec0a7ea83dcb309
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%fullfig
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\label{minfig} (Left) An example of a pharmacophore-aligned hit
from the DUDe SRC target dataset for a query derived from PDB
2SRC against the DUDe 2SRC benchmarking dataset, 2SRC, and (Right) the same example after energy minimization.
The group that is actually within the electrostatic surface of the protein Steric clashes in the
pharmacophore-aligned pose rotates to fill the hydrophobic back
pocket, pocket are resolved by rotating a phenyl resulting in an
overall energy score of
-9.05 -12.46 kcal/mol.