From owner-chemistry@ccl.net Sat Nov  8 15:26:00 2008
From: "Joe Leonard jleonard42(!)gmail.com" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: Two not-so-related questions
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X-Original-From: Joe Leonard <jleonard42]![gmail.com>
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Date: Sat, 8 Nov 2008 15:23:36 -0500
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Sent to CCL by: Joe Leonard [jleonard42]_[gmail.com]
Folks, I've been trying to google for answers for these two questions,  
but it is a bit like drinking from a fire hose.  Therefore, I thought  
I'd ask CCL's readers in the hope that they are doing work or are  
aware of work in these areas:

1. Has there been publications relating the electrostatic potential of  
a molecule to its pharmacophore points (h-bond donor/acceptor)?  This  
would be a useful relation of calculated/theoretical information with  
classical/2D-search(rule) based properties.  Such a relation would  
provide a nice handle on substituent effects not easily modeled via  
rules.

2. Has there been work on creating visualizations of "conformer  
envelopes", graphical representations of the conformational space  
occupied (or available) to molecules.  Particularly when such  
visualizations are used to (quickly/visually) compare whether 2  
molecules can adopt the same shape - or if there are shapes of one  
that can't be adopted by another.

Any help/references/guidance is appreciated!

Joe Leonard
jleonard42 ~~ gmail.com
--
Take up our quarrel with the foe:
To you from failing hands we throw
The torch; be yours to hold it high.
If ye break faith with us who die
We shall not sleep, though poppies grow
In Flanders field.
   -- John McCrae, 1915