Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (04): 372-377.doi: 10.3866/PKU.WHXB20050406

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The Prediction of Caco-2 Permeation Based on Genetic Algorithm

HUANG Qin; HOU Ting -Jun; XU Xiao-Jie   

  1. College of Chemistry and Molecular Engineering, Peking University, Beijing 100871
  • Received:2004-08-20 Revised:2004-11-09 Published:2005-04-15
  • Contact: XU Xiao-Jie

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 words: Pharmacokinetics, Intestinal absorption, QSAR, Genetic algorithm, Caco-2