Subject: FW: CCL:QSARs for molar absorptivity?

From: "Douglas A. Smith" <[email-masked]>
Date: Mon, 14 Aug 2000 14:33:08 -0400

John:

If you have Tsar or our new Tsar for Windows, along with VAMP (Tim Clark's
semiempirical MO package that comes with the 3D version of Tsar) then you
can perform calculations of UV/vis spectra using standard CI methods.
Because Tsar works using a spreadsheet format, you can set up and calculate
this and other properties for tens of thousands of compounds at once.  You
can also use the Neural Network capability within Tsar to create a model for
molecular absorptivity based on your UV spectra calculations, other
descriptors, and experimental data.

Tsar runs on SGI while Tsar for Windows runs on Intel and Intel-compatible
processors.  The complete Tsar for Windows package, including VAMP, is quite
reasonably priced.

For more information on these products, please contact me via email at
[email-masked] or your local OMG sales representative.

Doug

Douglas A. Smith, Ph.D.					voice:	410-527-4571
Product Manager						fax:	410-527-4599
Oxford Molecular Group					email:
[email-masked]
Executive Plaza III, Suite 1100
http://www.oxmol.com
11350 McCormick Road
Hunt Valley, MD 21031
 
> 
> >From: "Manchester, John" <[email-masked]>
> >To: "[email-masked]'" <[email-masked]>
> >Subject: CCL:QSARs for molar absorptivity?
> >Date: Fri, 11 Aug 2000 16:38:46 -0400
> >
> >Hi CCLers,
> >
> >I'm looking for methods to estimate extinction coefficients 
> (seems like
> >there ought to be some fragment-based models), or at least 
> cheap ways to
> >calculate the UV absorption spectra for lots of compounds.  
> I'd be most
> >grateful for any information, and will summarize for the net.
> >
> >Thanks in advance,
> >John
> >
> >John Manchester
> >Senior Scientist			Computational Design & 
> Informatics
> >tel: 781-994-0317			ArQule, Inc.
> >fax: 781-938-9789			19 Presidential Way
> >[email-masked]		Woburn, MA 01801
> >http://www.arqule.com
> >
> >
> >