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Citation: Pan Yong-Mei, Ji Ming-Juan. Applications of Genetic Al rithms on 2D-QSAR Analysis of Benzofuran and Benzothiophene Biphenyls as PTP1B Inhibitors[J]. Acta Physico-Chimica Sinica, ;2003, 19(08): 695-700. doi: 10.3866/PKU.WHXB20030804 shu

Applications of Genetic Al rithms on 2D-QSAR Analysis of Benzofuran and Benzothiophene Biphenyls as PTP1B Inhibitors

1.
Graduate School of Chinese Academy of Sciences, Beijing　100039

Received Date: 13 January 2003
Available Online: 15 August 2003

Quantitative structure-activity relationships (QSARs) for 43 benzofuran and benzothiophene biphenyls were studied. By using a genetic al rithm (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.
- 2D-QSAR;Genetic al rithm;PTP1B inhibitors
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