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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2003,Vol.19>> Issue(08)>> 695-700     doi: 10.3866/PKU.WHXB20030804         中文摘要
Applications of Genetic Algorithms on 2D-QSAR Analysis of Benzofuran and Benzothiophene Biphenyls as PTP1B Inhibitors
Pan Yong-Mei;Ji Ming-Juan
Graduate School of Chinese Academy of Sciences, Beijing 100039
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Quantitative structure-activity relationships (QSARs) for 43 benzofuran and benzothiophene biphenyls were studied. By using a genetic algorithm (GA), a group of multiple regression models with high fitness scores (r2 was up to 0.70) were generated. From the statistical analyses of the descriptors used in the evolution procedure, four of them, including the partition coefficient (lgP), the molecular surface area (Area), the molecular weight (MW), and the dipole vector (Dip) were found to be the principal features affecting the biological activity. For example, the molecular surface area appeared in 94% of the models in the elite populations. That is to say, the hydrophobic interactions between the inhibitors and the receptors are very important to the biological activity, which supplies a guide for the design and reconstruction of new PTP1B inhibitors.

Keywords: 2D-QSAR   Genetic algorithm   PTP1B inhibitors  
Received: 2003-01-13 Accepted: 2003-03-13 Publication Date (Web): 2003-08-15
Corresponding Authors: Ji Ming-Juan Email: jmj@gscac.ac.cn


Cite this article: Pan Yong-Mei;Ji Ming-Juan. Applications of Genetic Algorithms on 2D-QSAR Analysis of Benzofuran and Benzothiophene Biphenyls as PTP1B Inhibitors[J]. Acta Phys. -Chim. Sin., 2003,19 (08): 695-700.    doi: 10.3866/PKU.WHXB20030804
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