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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2005,Vol.21>> Issue(04)>> 372-377     doi: 10.3866/PKU.WHXB20050406         中文摘要
The Prediction of Caco-2 Permeation Based on Genetic Algorithm
HUANG Qin; HOU Ting -Jun; XU Xiao-Jie
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871
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In current work, the correlations between Caco-2 permeability(lgPeff) and molecular structures were investigated using genetic algorithm(GA). A group of multiple regression models with good statistical significance were obtained based on a training set of 51 molecules, from the statistical analyses of the descriptors used in the evolution procedure, four of them, including the distribution coefficient(lgD), radius of gyration(rgyr), shadow-X length(length of molecule in the X dimension), and NHBD, may have the largest impact on diffusion through Caco-2 cell.

Keywords: Pharmacokinetics   Intestinal absorption   QSAR   Genetic algorithm   Caco-2  
Received: 2004-08-20 Accepted: 2004-11-09 Publication Date (Web): 2005-04-15
Corresponding Authors: XU Xiao-Jie Email: xiaojxu@pku.edu.cn


Cite this article: HUANG Qin; HOU Ting -Jun; XU Xiao-Jie. The Prediction of Caco-2 Permeation Based on Genetic Algorithm[J]. Acta Phys. -Chim. Sin., 2005,21 (04): 372-377.    doi: 10.3866/PKU.WHXB20050406
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