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A New Atom-Additive Method for Calculating Partition Coefficients

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Institute of Physical Chemistry, Peking University, Beijing 100871, P.R. China
Cite this: J. Chem. Inf. Comput. Sci. 1997, 37, 3, 615–621
Publication Date (Web):May 27, 1997
Copyright © 1997 American Chemical Society

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    A new method is presented for the calculation of partition coefficients of solutes in octanol/water. Our algorithm, XLOGP, is based on the summation of atomic contributions and includes correction factors for some intramolecular interactions. Using this method, we calculate the log P of 1831 organic compounds and analyze the derived parameters by multivariate regression to generate the final model. The correlation coefficient for fitting this training database is 0.968, and the standard deviation is 0.37. The result shows that our method for log P estimation is applicable to quantitative structure−activity relationship studies and gives better results than other more complicated atom-additive methods.

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     To whom all correspondence should be addressed. Tel:  86-10-62751490. Fax:  86-10-62751725. E-mail:  [email protected].

     Abstract published in Advance ACS Abstracts, March 15, 1997.

    Supporting Information Available

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    Table of the training database of XLOGP, containing 1831 organic compounds of diverse structures, in MOL2 format and the measured log P of these compounds (37 pages). See any current masthead page for ordering and Internet access instructions. The program XLOGP as well as all the compounds stored in MOL2 format used in the training database is available by contacting the authors.

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