Subject: calculation of logP

From: Doug Smith <[email-masked]>
Date: Tue, 26 Oct 1999 11:54:25 -0400

>   I am looking for softwares for calculating physical and chemical
 >   properties of small molecules, including logP, logD, pKa, solubility,
 >   and etc.

Oxford Molecular Group sells the VlogP module along with the TOPKAT 
interface for assessing logP values.  The model has a coefficient of 
determination, R^2, of 0.986 and a standard error of estimate of 
0.20.  When applied to the training set of 6675 chemicals, the largest 
deviation between experimental and computed logP values was 0.42.  No 
correction factors are used.  The program uses patented Optimum Prediction 
Space technology to validate whether or not the model is applicable to the 
compound and validate the quality of the assessment.

For more information, see:

V. K. Gombar and K. Enslein, "Assessment of n-Octanol/Water Partition 
Coefficient: When is the Assessment Reliable?" J. Chem. Inf. Comput. Sci. 
36, 1127-1134 (1996).

Doug Smith

Dr. Douglas A. Smith, Ph.D.                                     tel  503-533-5000
Business Development Manager, Toxicology Products and Services  fax  503-533-5099
Oxford Molecular Group,                                         email [email-masked]
14940 Northwest Greenbrier Pkwy.                                www.oxmol.com
Beaverton, OR 97006-5733