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David Koes 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, and (Right) the same example after energy minimization. The phenyl that severely clashes with the protein in the pharmacophore-aligned pose rotates to fill the hydrophobic back pocket resulting in an overall energy score of -8.95 kcal/mol.