Subject: Summary: Plotting 2D or 3D data and seeing chemical structure

From: "Wilson, Bruce E" <[email-masked]>
Date: Fri, 16 Apr 1999 09:09:06 -0400

Several people responsed to my original request for information
regarding software which would allow one to plot 2D or 3D
data and easily see the chemical structures associated with
data points.  The results are summarized below.  A number of 
people asked me to not use their names in any summary, so I've
taken the liberty of summarizing responses, rather than including
them explictly.

1) A number of people recommended the combination of Spotfire
(http://www.spotfire.com) with Isis (http://www.mdli.com).  A
demo version of Spotfire can be downloaded from their 
web site, though that version doesn't have the structure
capability in it.  It does, however, illustrate the 
graphing and analysis capabilities of the software.
Spotfire does, however, appear to be limited to 2D graphs.

2) A number of people also recommended Diva and/or Tsar, 
>from Oxford Molecular (http://www.oxmol.co.uk).  Diva
is the desktop product which has the graphics capabilities,
while Tsar has the features for multivariate regression
and QSAR type analysis.

3) Contrary to my original information and experience, it is
possible to get at least close to what I was looking for with
the MSI Cerius2 QSAR tools (http://www.msi.com).  In particular,
this requires turning on the label row by pickable and it
appears to work best with the 3D plots, rather than 2D.

4) A few people also recommended the tools from Tripos 
(http://www.tripos.com), particulary the Tripos Molecular Spreadsheet
and the HQSAR tools.

5) There is a project called CACTVS at the University of Erlangen 
(http://www2.ccc.uni-erlangen.de/software/cactvs/) which appears
to be a toolkit by which one could get to any of a number of ends,
including the ones I had in mind.  At least on a first pass, it
is not the most appropriate solution (yet) for my particular situation 
in an industrial environment with some very short deadlines.  Anyone 
in academia or with a longer timescale, however, might do well
to more seriously consider this toolkit.

6) This area appears to be one where there is also ongoing activity.
I received a few responses from people who are doing development work
in this area and who will likely have related products at some 
point in the future.

Opinions and judgements expressed are my own, and I very much
thank those who took the time to respond to my question.

======================================================
Bruce E. Wilson ([email-masked])
Eastman Chemical Company, Chemicals Research Division
Lincoln St, B-150B, Box 1972
Kingsport, TN  37662-5150, USA
Office: (423) 229-8886; FAX: (423) 229-4558