Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with Knowledge

Cheng, Tiejun; Zhao, Yuan; Li, Xun; Fu, Lin; Xu, Yong; Zhang, Xinglong; Li, Yan; Wang, Renxiao; Lai, Luhua

doi:10.1021/ci700257y

Public

Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with Knowledge

Published in Journal of Chemical Information and Modeling • Nov 1, 2007

Authors:

Tiejun Cheng

Yuan Zhao

Xun Li

Abstract

We have developed a new method, i.e., XLOGP3, for logP computation. XLOGP3 predicts the logP value of a query compound by using the known logP value of a reference compound as a starting point. The difference in the logP values of the query compound and the reference compound is then estimated by an...

Subject

Quantitative structure–activity relationship

Linear regression

Similarity (geometry)

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