Subject: toxicity prediction

From: Doug Smith <[email-masked]>
Date: Thu, 30 Dec 1999 10:16:49 -0500

Roberta:

 >Date: Tue, 28 Dec 1999 13:37:12 -0500
 >
 >Hi,
 >
 >   I would like to find out what software is available for the prediction of
 >metabolites from a parent compound. I am also interested in the associated
 >toxicology prediction. Please send the response directly to me and I will 
post them
 >on the list. Thank you.

TOPKAT is a toxicity prediction program developed at Health Designs, Inc., 
now a part of Oxford Molecular Group.  TOPKAT uses Kier & Hall 
electrotopological states (E-states) as well as shape, symmetry, MW, and 
logP as descriptors to build statistically robust Quantitative Structure 
Toxicity Relationship (QSTR) models for over 18 endpoints.  Another five 
models and endpoints are currently in development.  TOPKAT runs on PCs 
under Windows 95/98/NT, and the new version, 6.0, will be released around 
April 1, 2000.

TOPKAT will validate its assessments via a univariate analysis of the 
descriptors, a patented multivariate analysis of the fit of the query 
structure in Optimum Prediction Space, and by similarity searching in 
descriptor space.

If you would like additional information on the program, toxic endpoints 
calculated, or prices, please email me directly.

Sincerely,

Doug Smith
Dr. Douglas A. Smith, Ph.D.			tel.  410-527-4500
Business Development Manager		fax  410-527-4599
Toxicology Products and Services	        email   [email-masked]
Oxford Molecular Group		          web   www.oxmol.com
11350 McCormick Road		
Executive Plaza III
Suite 1100
Hunt Valley, MD 21031