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A computer automated structure evaluation (CASE) approach to calculation of partition coefficient

✍ Scribed by Gilles Klopman; Shaomeng Wang

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 605 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120815

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✦ Synopsis

A Computer Automated Structure Evaluation (CASE j approach to the calculation of partition coefficient (log P ) has been developed. A linear regression equation was obtained linking the log P value of molecules to some of their fragments as identified by a CASE analysis. The relationship was obtained for a database consisting of 935 compounds (1^2 = 0.93, s = 0.39, F(39, 895, 0.05) = 316.5). It was found that this approach produced accurate log P estimations even for complex molecules and, in general, gave better results than previously described techniques.

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