| A novel comparative molecule/pseudo receptor interaction analysis |
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| 作者姓名： | ZHOU Peng TONG Jianbo TIAN Feifei LI Zhiliang |
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| 作者单位： | [1]College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China [2]Key Laboratory of Biomedical Engineering of Ministry of Education, Chongqing 400044, China [3]College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China |
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| 基金项目： | Acknowledgements This work was supported by the State Key Laboratory of Chemo/Biosensing and Chemometrics Foundation （Grant No.05-12-1） and the Chongqing University Innovation Foundation of Science and Technology （Grant No. 06-1-1）. |
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| 摘 要： | Quantitative structure-activity relationship (QSAR) becomes an important tool in the modern basic chemis- try. In the 1960s, Hansch et al.1] proposed Hansch- Fujita method to express the relationships between ac- tivities and parameters. Free et al.2] d…
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| 关 键 词： | CoMPIA 3D-QSAR CoMFA 分析化学 |
| 文章编号： | 10.1007/s11434-006-2038-8 |
| 收稿时间： | 2005-10-10 |
| 修稿时间： | 2005-10-102006-03-14 |
A novel comparative molecule/pseudo receptor interaction analysis |
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| ZHOU Peng TONG Jianbo TIAN Feifei LI Zhiliang.A novel comparative molecule/pseudo receptor interaction analysis[J].Chinese Science Bulletin,2006,51(15):1824-1829. |
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| Authors: | Peng Zhou Jianbo Tong Feifei Tian Zhiliang Li |
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| Institution: | (1) College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044, China;(2) Key Laboratory of Biomedical Engineering of Ministry of Education, Chongqing, 400044, China;(3) College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan, 030006, China |
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| Abstract: | Comparative molecule/pseudo receptor interaction analysis (CoMPIA) is developed as a novel 3D-QSAR method by adding postulated pseudo receptor and GA-optimized probe into com- parative molecular field analysis (CoMFA). CoMPIA is used to find the pseudo receptor mode by opti- mizing probe distributions and to establish the opti- mal model of high qualities and good interpretations. Correlative coefficient R2, cross-validated correlative coefficient Q2 and root mean square error RMSEP of the resulting model are 0.940, 0.868 and 0.502, re- spectively by applying CoMPIA to quantitative struc- ture-activity relationship (QSAR) of 31 classical ster- oids. |
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| Keywords: | comparative molecule/pseudo receptor interaction analy- sis quantitative structure-activity relationship genetic algorithm steroid |
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