Article ID: 556 - Last Modified: May 13, 2011
Is it possible to specify an aromatic ring positional constraint in Glide? Also, is there a default aromatic ring SMARTS pattern, or can one edit the patterns in the hydrophobic features to choose only aromatics?
It is possible to specify an aromatic ring positional constraint.
"[a]" is a general pattern for aromatic atoms. You could use "[c]" to match only aromatic carbons. Both of these are quite general SMARTS patterns that could match a lot of atoms in a ligand, so they should be used with care. There can be a performance/memory hit if you have too many potential constraint-satisfying atoms, especially if you are using multiple constraints.
Keywords: aromatic ring, positional constraints, SMARTS pattern, Glide
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