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Jocelyn Sunseri edited figures/minmized/caption.tex
about 8 years ago
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\label{minfig} (Left) An example of a pharmacophore-aligned hit for a query derived from PDB 2SRC against the
NCI Open Chemical Repository, DUDe 2SRC benchmarking dataset, and (Right) the same example after energy minimization. The
phenyl group that
severely clashes with is actually within the electrostatic surface of the protein in the pharmacophore-aligned pose rotates to fill the hydrophobic back
pocket pocket, resulting in an overall energy score of
-8.95 -9.05 kcal/mol.