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Acta Physico-Chimica Sinica  2005, Vol. 21 Issue (04): 372-377    DOI: 10.3866/PKU.WHXB20050406
Article     
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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Abstract  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.

Key wordsPharmacokinetics      Intestinal absorption      QSAR      Genetic algorithm      Caco-2     
Received: 20 August 2004      Published: 15 April 2005
Corresponding Authors: XU Xiao-Jie     E-mail: 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. Acta Physico-Chimica Sinica, 2005, 21(04): 372-377.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20050406     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2005/V21/I04/372

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