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October 1, 1991Journal of Computational Chemistry

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

Gilles Klopman Shaomeng Wang

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Abstract

A Computer Automated Structure Evaluation (CASE) 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 ( r 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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Klopman et al. (1991) studied this question.

synapsesocial.com/papers/6a0a184e8f2332546a459fa2 https://doi.org/10.1002/jcc.540120815

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