From owner-chemistry ":at:" ccl.net Thu Jun 28 01:25:01 2007
From: "Dr David N Haney haney**edusoft-lc.com" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL: looking for free software to generate descriptors
Message-Id: <-34591-070627130505-18971-Y3QEVQEVoowf8wwUTYbDkQ!A!server.ccl.net>
X-Original-From: Dr David N Haney <haney=-=edusoft-lc.com>
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Date: Wed, 27 Jun 2007 12:17:45 -0400
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Sent to CCL by: Dr David N Haney [haney!^!edusoft-lc.com]
Dear Grace,

There are probably some free descriptor generating software modules out
there for Academia.  EduSoft (http://www.edusoft-lc.com/molconn/) offers 
one of the most comprehensive softwares for the original Kier-Hall descriptors.
This original program has been significantly updated and the number of 
descriptors expanded to several hundred.  These descriptors are based on
molecular connectivity and chemical graph theory.  They are 1-D and 2-D 
values.  There are not many programs that I am aware of that offer large
3-D descriptor sets.  EduSoft also offers a simple "hydropathy" (evaluating
hydrophobic and hydrophilic components) program, HintLogP 
(http://www.edusoft-lc.com/hint/) which will provide several 2-D and a few 
3-D descriptors.  Of course 3-D descriptors REQUIRE and absolute 3-D
structure (not a guess from SMILES/Depict programs).

These programs are not FREE, but we do offer an 80% discount to Academics.
I believe that Mesa Analytics (http://www.mesaac.com/) may be developing
some software for the classroom called "Virtual Classroom" that may be
free for Academics.  This software also includes the Molconn-Z descriptors.

On Tue, Jun 26, 2007 at 04:22:34PM -0700, Grace Shen sll513_._yahoo.com wrote:
> Dear All:
>  
> Thank you all very much for the help regarding the "DOCK" question previously. Now I am wondering if anyone knows there is any free software which can help me to generate the regular common 1D, 2D and 3D descriptors so that I can perform QSAR analysis efficiently? Thanks,
>  
> Cheers,
> Grace Shen
> 
> 
>        
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-- 
#########              David N. Haney, Ph.D.                 #########
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