Re: QSTR

[David Gallagher <dgallagher-: at :-fujitsu.com>]

Dan,
 I can offer a few references which you may find useful.
 QSTR:
 Rich Purdy of 3M Company has done a lot of interesting QSTR work. One of
 his papers is:
 A Mechanism-mediated Model for Carcinogenicity, Rich Purdy (3M),
 Environmental Health Perspectives, 1085-94, Vol 104, Sup. 5, Oct. 1996
 QSPR for water solubility:
 Prediction of physical & chemical properties by quantitative
 structure-property relationships, C. Liang & D. Gallagher, American
 Laboratory, P. 34, March 1997
 QSPR for vapor pressure:
 QSPR Prediction of Vapor Pressure from Soley Theoretically-Derived
 Descriptors, C. Liang & D. Gallagher, J. Chem. Inf. Comput. Sci,  1998,
 38(2), 321
 Hope this helps,
 Regards,
 David Gallagher
 At 07:45 AM 3/3/00 -0800, Daniel Severance wrote:
 >Hi,
 >    Is there a standard data set that people use for generating models to
 >predict QSTR (Quantitative Structure Toxicity Relationships)?  If so, where
 >does one get this data?
 >    I'm also interested in information on QSPR (Property Relationships) and
 >datasets for that (Solubility, Permeability, etc.).
 >    Thanks!  I'll post a summary.
 >    Dan
 >
 >
 >____________________________________________________
 >Daniel L. Severance Ph.D.
 >Computational Chemistry
 >ACADIA Pharmaceuticals
 >3911 Sorrento Valley Boulevard
 >San Diego CA 92121-1402  USA
 >
 >phone  (858) 558 2871
 >fax       (858) 558 2872
 >dseverance-: at :-acadia-pharm.com
 >www.acadia-pharm.com
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