Jocelyn Sunseri edited figures/minmized/caption.tex  about 8 years ago

Commit id: de573fe891d70b300f40743ac963bb069efec28d

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%fullfig  %endfig 0.48  %bigcap  \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.