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Citation: HUANG Qin, HOU Ting -Jun, XU Xiao-Jie. The Prediction of Caco-2 Permeation Based on Genetic Al rithm[J]. Acta Physico-Chimica Sinica, ;2005, 21(04): 372-377. doi: 10.3866/PKU.WHXB20050406 shu

The Prediction of Caco-2 Permeation Based on Genetic Al rithm

1.
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871

Received Date: 20 August 2004
Available Online: 15 April 2005

In current work, the correlations between Caco-2 permeability(lgP_eff) and molecular structures were investigated using genetic al rithm(GA). A group of multiple regression models with od 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(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.
- Pharmacokinetics; Intestinal absorption; QSAR; Genetic al rithm; Caco-2
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