Please wait a minute...
Acta Physico-Chimica Sinica  2005, Vol. 21 Issue (04): 372-377    DOI: 10.3866/PKU.WHXB20050406
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
Download:   PDF(1562KB) Export: BibTeX | EndNote (RIS)      

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:
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:     OR

[1] NIU Hui-Chang, JI Dan, LIU Nai-An. Method for Optimizing the Kinetic Parameters for the Thermal Degradation of Forest Fuels Based on a Hybrid Genetic Algorithm[J]. Acta Physico-Chimica Sinica, 2016, 32(9): 2223-2231.
[2] LIN Feng, FU Xin-Mei, WANG Chao, JIANG Si-Yu, WANG Jing-Hui, ZHANG Shu-Wei, YANG Ling, LI Yan. QSAR, Molecular Docking and Molecular Dynamics of 3C-like Protease Inhibitors[J]. Acta Physico-Chimica Sinica, 2016, 32(11): 2693-2708.
[3] HUANG Jun, REN Qing-Bo, XU Gang, LIU Xun, MENG Da-Qiao. Numerical Optimization of Redistribution of Solute in Plutonium Metal during Zone Refining[J]. Acta Physico-Chimica Sinica, 2015, 31(Suppl): 69-74.
[4] ZHANG Shu-Zhen, ZHENG Chao, ZHU Chang-Jin. Molecular Docking and Receptor-Based 3D-QSAR Studies on Aromatic Thiazine Derivatives as Selective Aldose Reductase Inhibitors[J]. Acta Physico-Chimica Sinica, 2015, 31(12): 2395-2404.
[5] ZHANG Qing-Qing, YAO Qi-Zheng, ZHANG Sheng-Ping, BI Le-Ming, ZHOU Zhi-Guang, ZHANG Ji. Homology Modeling, Molecular Docking, and 3D-QSAR of Indirubin Analogues as CDK1 Inhibitors[J]. Acta Physico-Chimica Sinica, 2014, 30(2): 371-381.
[6] DING Jun-Jie, DING Xiao-Qin, LI Da-Yu, PAN Li, CHEN Ji-Sheng. Quantitative Structure-Activity Relationship and Virtual Screening of ω-Conotoxins[J]. Acta Physico-Chimica Sinica, 2014, 30(11): 2157-2167.
[7] CONG Yong, XUE Ying. Quantitative Structure-Activity Relationship Study of the Non-Nucleoside Inhibitors of HCV NS5B Polymerase by Machine Learning Methods[J]. Acta Physico-Chimica Sinica, 2013, 29(08): 1639-1647.
[8] DUAN Hong-Xia, WANG Rui-Gang, ZHANG Jian-Jun, DONG Yan-Hong, LIANG Xiao-Mei, WU Jing-Ping, WANG Dao-Quan. QSAR of Macrolactone Derivatives with Herbicidal Activity[J]. Acta Physico-Chimica Sinica, 2010, 26(04): 1065-1074.
[9] ZHANG Xiao-Yi, LIU Bin, HE Hong-Qiu, YANG Dong, WANG Cun-Xin. Human Immunodeficiency Virus Integrase Pharmacophore Model Derived from Diketoacids Inhibitors[J]. Acta Physico-Chimica Sinica, 2009, 25(05): 817-824.
[10] WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan. Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Physico-Chimica Sinica, 2009, 25(05): 890-896.
[11] SUN Ni-Yue, LU Tao, CHEN Ya-Dong, HAO Lan-Hu, XU Yan, LI Rui-Jun. 3D-QSAR and Molecular Docking Study on Selectivity of Indolocarbazole Series as Cyclin-Dependent Kinase Inhibitors[J]. Acta Physico-Chimica Sinica, 2009, 25(04): 645-654.
[12] YAN Lin-Fang, HU Gui-Xiang, XU Jing, ZHAO Wen-Na, YU Qing-Sen. 3D-QSAR Models on Cholesteryl Ester Transfer Protein Inhibitors[J]. Acta Physico-Chimica Sinica, 2008, 24(12): 2249-2256.
[13] YAN Chao-Qun, WAN Hui, GUAN Guo-Feng. Prediction of Melting Points for 1,3-Disubstituent Imidazolium Ionic Liquids[J]. Acta Physico-Chimica Sinica, 2008, 24(12): 2198-2202.
[14] JIANG Yu-Ren; QIN Wei. 3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Physico-Chimica Sinica, 2008, 24(10): 1859-1863.
[15] FENG Chang-Jun; MU Lai-Long; YNAG Wei-Hua; CAI Ke-Ying. A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants[J]. Acta Physico-Chimica Sinica, 2008, 24(06): 1053-1057.