Mol Divers. 2006 Aug;10(3):301-9. Epub 2006 Sep 22.

SVM approach for predicting LogP.

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Department of Computer Chemistry and Chemoinformatics, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, China.

Abstract

The logarithm of the partition coefficient between n-octanol and water (logP) is an important parameter for drug discovery. Based upon the comparison of several prediction logP models, i.e. Support Vector Machines (SVM), Partial Least Squares (PLS) and Multiple Linear Regression (MLR), the authors reported SVM model is the best one in this paper.

PMID:: 17031534; [PubMed - indexed for MEDLINE]

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