[Dock-fans] Defining Pharmacophore ?
Trent E. Balius
tbalius at aol.com
Sun Jan 23 11:15:16 PST 2011
This functionality is not currently in dock 6.4. However the Rizzo group is developing a method that may be of interest to you and will be released in a future version of dock. We termed it Footprint Similarity score and we have just submitted a paper on this re-scoring method to J Comput Chem.
From: Tai WANG <Tai.Wang at unige.ch>
To: dock-fans at mailman.docking.org
Sent: Wed, Jan 19, 2011 4:57 am
Subject: [Dock-fans] Defining Pharmacophore ?
Dear Dock6 team,
I'm working on virtual screening project on a protein with defined ATP binding
pocket. From established knowledge we know that some residues in the bottom of
the pocket play as crucial pharmacophores (H-acceptor) for effective
ligand/inhibitor binding. However most of the high-scored hits we got (using
default parameter) from dock6 have nice shape fitting (hydrophobic interaction)
in the pocket but do not interact by H-bond with those known pharmacophores,
which seems to be normal because the hydrophobic interaction may surpass the
importance of H-bonds in grid score.
My question is whether the Dock6 has the functions to take account of H-bond
with manually defined pharmacophores? Or to filter the hits that don't interact
on H-bond with defined pharmacophores (residues)?
Thank for your response. And please forgive for any stupid question since I'm
just a beginner of the program.
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