Subject: QSARs for molar absorptivity?

From: "Manchester, John" <[email-masked]>
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