FW: CCL:QSARs for molar absorptivity?

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
 dsmith()at()oxmol.com 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:
 dsmith()at()oxmol.com
 Executive Plaza III, Suite 1100
 http://www.oxmol.com
 11350 McCormick Road
 Hunt Valley, MD 21031
 >
 > >From: "Manchester, John" <JManchester()at()arqule.com>
 > >To: "'chemistry()at()ccl.net'" <chemistry()at()ccl.net>
 > >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
 > >jmanchester()at()arqule.com		Woburn, MA 01801
 > >http://www.arqule.com
 > >
 > >
 > >