%A HUANG Qin; HOU Ting -Jun; XU Xiao-Jie
%T The Prediction of Caco-2 Permeation Based on Genetic Algorithm
%0 Journal Article
%D 2005
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20050406
%P 372-377
%V 21
%N 04
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_25298.shtml}
%8 2005-04-15
%X In current work, the correlations between Caco-2 permeability(lg*P*_{eff}) 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(lg*D*), radius of gyration(*r*_{gyr}), shadow-X length（length of molecule in the X dimension）, and *N*_{HBD}, may have the largest impact on diffusion through Caco-2 cell.